loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

18440 lines
866 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:05:36 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.80000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 0.8000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 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: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.019213 0.000000 1.000000 0.000000
IC 5.019213 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 100688.90 MHz ( 3.358620 cm-1)
@ Nuclear repulsion energy : 30.625000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.787787 -1.430395 -0.399542
Huckel EHT eigenvalues for symmetry : 2
-0.703235
Huckel EHT eigenvalues for symmetry : 3
-0.703235
Huckel EHT eigenvalues for symmetry : 5
-15.729670 -0.788625 -0.141581
Huckel EHT eigenvalues for symmetry : 6
-0.314165
Huckel EHT eigenvalues for symmetry : 7
-0.314165
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:05:36 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.036963773 3.65D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.991380
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.598728762 6.83D-01 -5.62D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.966497
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.619791960 1.28D-01 -2.11D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.975051
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.621036647 2.04D-02 -1.24D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974860
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.621072763 1.84D-03 -3.61D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974955
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.621073121 2.33D-04 -3.58D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974954
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.621073127 2.31D-05 -5.51D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974956
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.621073127 1.01D-06 -5.10D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974956
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.621073127 2.27D-07 -5.68D-14 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.621073126644 2.27D-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 -15.62799067 -1.64612170 -0.64195031 0.74043727 0.88682197
1.69534635 2.90360227 3.83727577
2 B3u -0.74676677 0.77796218 2.21174733
3 B2u -0.74676677 0.77796218 2.21174733
4 B1g 1.69534635
5 B1u -15.60486171 -0.68393165 0.62893448 1.44428684 2.03829300
2.50101372 4.48015009 4.82782466
6 B2g 0.32728538 1.13832610 3.32849376
7 B3g 0.32728538 1.13832610 3.32849376
8 Au 2.50101372
E(LUMO) : 0.32728538 au (symmetry 7)
- E(HOMO) : -0.64195031 au (symmetry 1)
------------------------------------------
gap : 0.96923569 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.022 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.621073126644
@ Nuclear repulsion: 30.625000000000
@ Electronic energy: -139.246073126644
@ Final gradient norm: 0.000000227045
Date and time (Linux) : Wed Oct 9 09:05:36 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7056 -0.0582 0.0122 -0.1767 -0.3246 -0.0000 -0.4790
2 N :s 0.0049 0.6218 0.2162 -0.6528 -1.4160 -0.0000 -0.9955
3 N :s -0.0000 -0.2198 0.2418 0.4247 1.9481 0.0000 1.2023
4 N :pz -0.0052 -0.4102 0.6740 0.5057 -0.5038 0.0000 0.2182
5 N :pz 0.0027 0.1687 -0.1219 -1.4307 0.3950 -0.0000 -0.9099
6 N :dxx -0.0016 -0.0093 0.0070 -0.0210 -0.1100 -0.3041 -0.4313
7 N :dyy -0.0016 -0.0093 0.0070 -0.0210 -0.1100 0.3041 -0.4313
8 N :dzz 0.0002 0.0266 -0.0240 -0.0246 -0.1849 0.0000 0.4005
Orbital 8
1 N :s 0.6664
2 N :s 3.4487
3 N :s -1.2981
4 N :pz 0.0257
5 N :pz 0.2083
6 N :dxx -0.3890
7 N :dyy -0.3890
8 N :dzz -0.9001
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6685 -0.8124 0.5774
2 N :px -0.1204 0.9894 -0.3849
3 N :dxz -0.0525 0.0904 0.6368
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6685 -0.8124 0.5774
2 N :py -0.1204 0.9894 -0.3849
3 N :dyz -0.0525 0.0904 0.6368
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6083
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7104 -0.0072 -0.0167 -0.5532 -0.3461 -0.0000 0.3405
2 N :s 0.0113 0.5738 0.3047 -1.9339 -1.6937 -0.0000 2.6230
3 N :s -0.0041 0.0586 8.3269 10.9264 9.9980 0.0000 6.2535
4 N :pz -0.0065 0.3734 0.1032 -0.7856 0.3294 -0.0000 -1.1488
5 N :pz 0.0027 -0.0128 -3.9799 -2.8709 -3.5260 -0.0000 -1.9652
6 N :dxx -0.0012 0.0042 -0.0201 -0.0569 -0.2368 -0.4390 -0.7459
7 N :dyy -0.0012 0.0042 -0.0201 -0.0569 -0.2368 0.4390 -0.7459
8 N :dzz 0.0003 -0.0045 0.0383 -0.1710 0.2795 0.0000 -0.1622
Orbital 8
1 N :s -1.1894
2 N :s -3.3396
3 N :s 5.0059
4 N :pz 2.6705
5 N :pz -1.9124
6 N :dxx -0.1626
7 N :dyy -0.1626
8 N :dzz -0.9042
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.5559 -1.0715 -1.2280
2 N :px 0.7532 1.8455 -0.0778
3 N :dxz 0.0042 -0.2145 1.4183
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.5559 -1.0715 -1.2280
2 N :py 0.7532 1.8455 -0.0778
3 N :dyz 0.0042 -0.2145 1.4183
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.8780
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:05:36 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6280
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6049
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -108.8693906004494778
Iter. 1: Coupled cluster CC2 energy : -108.8693783440041472
Iter. 2: Coupled cluster CC2 energy : -108.8706363229174201
Iter. 3: Coupled cluster CC2 energy : -108.8707199645574093
Iter. 4: Coupled cluster CC2 energy : -108.8707122736767587
Iter. 5: Coupled cluster CC2 energy : -108.8707121906792139
Iter. 6: Coupled cluster CC2 energy : -108.8707122398305245
Iter. 7: Coupled cluster CC2 energy : -108.8707122390819677
CC2 energy converged to within 0.10D-07 is -108.870712239082
Final 2-norm of the CC vector function: 1.29776459D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6210731266
Total MP2 energy: -108.8693906004
Total CC2 energy: -108.8707122391
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9353753780 25.4528587916
2 0.9825501534 26.7365497295
3 1.0993920235 29.9159787483
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.935336861070780
@@ 1 2 -107.888162085690880
@@ 1 3 -107.771320215600710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9111 %
Double Excitation Contribution : 3.0889 %
||T1||/||T2|| : 5.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.329304 |
| 5 5 | 1 1 | 15 | | 0.889709 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.038604 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.039072 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.066633 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.066635 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.041257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7132 %
Double Excitation Contribution : 4.2868 %
||T1||/||T2|| : 4.7252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.897083 |
| 5 5 | 1 1 | 15 | | -0.355704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046080 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.062766 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.062765 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.083266 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.083265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1057 %
Double Excitation Contribution : 3.8943 %
||T1||/||T2|| : 4.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.923766 |
| 2 2 | 1 1 | 11 | | -0.224541 |
| 3 3 | 1 1 | 13 | | -0.224599 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.075078 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.075081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039468
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8441403940 22.9702285882
2 0.9595168361 26.1097812835
3 1.0139909327 27.5920968554
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.026571845084092
@@ 1 2 -107.911195402964736
@@ 1 3 -107.856721306372322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4979 %
Double Excitation Contribution (+/-): 0.1392 % / 0.3629 %
||T1||/||T2|| : 14.0775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.490501 |
| 1 1 | 2 2 | 7 | | -0.257015 |
| 5 5 | 1 1 | 15 | | 0.819952 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.020516 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.020517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7345 %
Double Excitation Contribution (+/-): 0.4047 % / 0.8608 %
||T1||/||T2|| : 8.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.836635 |
| 1 1 | 2 2 | 7 | | 0.322936 |
| 5 5 | 1 1 | 15 | | -0.362219 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.028990 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.028991 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026158 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026159 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.037516 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.037516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5714 %
Double Excitation Contribution (+/-): 0.5255 % / 0.9031 %
||T1||/||T2|| : 8.3066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.218043 |
| 1 1 | 2 2 | 7 | | 0.683082 |
| 2 2 | 1 1 | 11 | | 0.393325 |
| 3 3 | 1 1 | 13 | | 0.393308 |
| 5 5 | 1 1 | 15 | | 0.393134 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 271 | -0.024223 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 363 | -0.024224 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.027984 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.031823 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.027984 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.031821 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031772 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023905
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6170118455 16.7897463913
2 0.9691099821 26.3708240654
3 1.1170080814 30.3953360683
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.253700393533464
@@ 2 2 -107.901602256954519
@@ 2 3 -107.753704157691729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1409 %
Double Excitation Contribution : 3.8591 %
||T1||/||T2|| : 4.9913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.971194 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.105888 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.039998 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.082689 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.042832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8569 %
Double Excitation Contribution : 3.1431 %
||T1||/||T2|| : 5.5512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.979209 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.047071 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.038424 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039847 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.069969 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.070928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8668 %
Double Excitation Contribution : 2.1332 %
||T1||/||T2|| : 6.7733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.980736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.043000 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.040591 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.042656 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.056530 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.035380 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.033543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029211
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5087368368 13.8434335275
2 0.9415793213 25.6216766773
3 1.0862180698 29.5574972319
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.361975402296409
@@ 2 2 -107.929132917736638
@@ 2 3 -107.784494169327658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1631 %
Double Excitation Contribution (+/-): 0.2162 % / 0.6207 %
||T1||/||T2|| : 10.8856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.983244 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.026491 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.026592 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037483 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0831 %
Double Excitation Contribution (+/-): 0.2688 % / 0.6481 %
||T1||/||T2|| : 10.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.982675 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.026346 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.023152 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.033730 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.033993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4553 %
Double Excitation Contribution (+/-): 0.1268 % / 0.4179 %
||T1||/||T2|| : 13.5125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.974193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | -0.015098 |
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.021025 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.019475 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.019587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014761
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6170118455 16.7897463913
2 0.9691099821 26.3708240654
3 1.1170080814 30.3953360683
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.253700393533464
@@ 3 2 -107.901602256954519
@@ 3 3 -107.753704157691729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1409 %
Double Excitation Contribution : 3.8591 %
||T1||/||T2|| : 4.9913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.971194 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.082689 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.105888 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.039998 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.042832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8569 %
Double Excitation Contribution : 3.1431 %
||T1||/||T2|| : 5.5512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.979209 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.047071 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.038424 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039847 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.070928 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.069969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8668 %
Double Excitation Contribution : 2.1332 %
||T1||/||T2|| : 6.7733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.980736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.042656 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.043000 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.056530 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.040591 |
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.033543 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.035380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029211
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5087368368 13.8434335275
2 0.9415793213 25.6216766773
3 1.0862180698 29.5574972319
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.361975402296409
@@ 3 2 -107.929132917736638
@@ 3 3 -107.784494169327658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1631 %
Double Excitation Contribution (+/-): 0.2162 % / 0.6207 %
||T1||/||T2|| : 10.8856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.983244 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037483 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.026491 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020889 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.026592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0831 %
Double Excitation Contribution (+/-): 0.2688 % / 0.6481 %
||T1||/||T2|| : 10.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.982675 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.026346 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.023152 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.033993 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.033730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4553 %
Double Excitation Contribution (+/-): 0.1268 % / 0.4179 %
||T1||/||T2|| : 13.5125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.974193 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.021025 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.019587 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.019475 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | 0.015098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014761
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.365
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1002042516 29.9380805991
2 1.1034183723 30.0255412740
3 1.7896987520 48.7001803605
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.770507987504971
@@ 4 2 -107.767293866745703
@@ 4 3 -107.081013487090317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0137 %
Double Excitation Contribution : 1.9863 %
||T1||/||T2|| : 7.0246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.700036 |
| 3 2 | 1 1 | 3 | | 0.700036 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.032325 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.032325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1507 %
Double Excitation Contribution : 1.8493 %
||T1||/||T2|| : 7.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.700536 |
| 3 2 | 1 1 | 3 | | -0.700536 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.028814 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.028814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198142
Printed all double excitations greater than 0.027198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3787 %
Double Excitation Contribution : 11.6213 %
||T1||/||T2|| : 2.7577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.938544 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.298878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.188020
Printed all double excitations greater than 0.068180
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0758075634 29.2742129447
2 1.1043907977 30.0520023130
3 1.7825311775 48.5051407376
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.794904675642940
@@ 4 2 -107.766321441424864
@@ 4 3 -107.088181061566914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4869 %
Double Excitation Contribution (+/-): 0.1078 % / 0.4053 %
||T1||/||T2|| : 13.9248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.705245 |
| 3 2 | 1 1 | 3 | | 0.705245 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004155 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.002875 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004152 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004155 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.002875 |
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003575 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003195 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003575 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004152 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003195 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004662 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.006735 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005042 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008787 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.004041 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003348 |
| 1 2 3 1 | 1 2 1 2 | 6 4 | (-) 45 | -0.003063 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005451 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009100 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.003820 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009476 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005042 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008787 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003348 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004662 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.004041 |
| 3 1 1 2 | 2 3 2 1 | 4 7 | (-) 82 | 0.003063 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.006735 |
| 4 1 2 2 | 1 4 1 1 | 5 8 | (+) 96 | -0.004108 |
| 4 1 2 2 | 1 4 1 1 | 5 8 | (-) 96 | -0.003160 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004166 |
| 1 1 3 2 | 2 2 1 1 | 7 6 | (-) 72 | -0.003160 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.006081 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004166 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008317 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.006081 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005950 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.006414 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.010587 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (+) 90 | -0.003453 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.005451 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009100 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009476 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.003820 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005950 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.006414 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.010587 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (+) 149 | -0.003453 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.003922 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.004922 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | 0.003076 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.011204 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003557 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003696 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.006227 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.006700 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003040 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.009766 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005755 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.002922 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007157 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.004970 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.008255 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.002866 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003063 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003504 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.003960 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005755 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.002866 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.003063 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.003922 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.004922 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.003076 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.006227 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.006700 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.011204 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.002922 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.007157 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003040 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.004970 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.008255 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.003504 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.003960 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003557 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.009766 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003696 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003637 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.003646 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008717 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.003637 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003533 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.003112 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.002992 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003646 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008717 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.003112 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002992 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003533 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003930 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003930 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.003135 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011406 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006233 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.004173 |
| 7 5 2 1 | 3 3 1 2 | 5 9 | (+) 611 | 0.003680 |
| 7 5 2 1 | 3 3 1 2 | 5 9 | (-) 611 | -0.003888 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.014271 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.007544 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.003924 |
| 6 5 3 1 | 1 3 1 2 | 6 9 | (+) 612 | -0.002951 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004840 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.003221 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009096 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.004059 |
| 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.004020 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003258 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.002895 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.003924 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.004059 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.003221 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.003135 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.004173 |
| 8 7 1 3 | 1 2 2 1 | 2 17 | (+) 680 | 0.003680 |
| 8 7 1 3 | 1 2 2 1 | 2 17 | (-) 680 | -0.003888 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011406 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006233 |
| 7 7 2 3 | 1 2 1 1 | 3 17 | (+) 681 | -0.002951 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.004840 |
| 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | -0.004020 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.009096 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.014271 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.007544 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | 0.003258 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.002895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.002865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4207 %
Double Excitation Contribution (+/-): 0.1105 % / 0.4689 %
||T1||/||T2|| : 13.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.705054 |
| 3 2 | 1 1 | 3 | | 0.705054 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.016282 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.016282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1064 %
Double Excitation Contribution (+/-): 0.2446 % / 0.6491 %
||T1||/||T2|| : 10.5311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.991632 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | 0.023537 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | 0.023537 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | 0.032683 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | 0.032683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018906
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6436234967 17.5138862545
2 0.8168945021 22.2288301554
3 0.8801509097 23.9501245672
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.227088742409848
@@ 5 2 -108.053817736989558
@@ 5 3 -107.990561329359579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2329 %
Double Excitation Contribution : 1.7671 %
||T1||/||T2|| : 7.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.694196 |
| 7 3 | 1 1 | 16 | | -0.694196 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.026800 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.026800 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036575 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7312 %
Double Excitation Contribution : 2.2688 %
||T1||/||T2|| : 6.5633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.213495 |
| 5 1 | 1 2 | 7 | | -0.296104 |
| 6 2 | 1 1 | 13 | | 0.644001 |
| 7 3 | 1 1 | 16 | | 0.644001 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.030133 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.030133 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038685 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197718
Printed all double excitations greater than 0.030125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4767 %
Double Excitation Contribution : 3.5233 %
||T1||/||T2|| : 5.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.914855 |
| 6 2 | 1 1 | 13 | | 0.201554 |
| 7 3 | 1 1 | 16 | | 0.201554 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.046204 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.041975 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.054269 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.074050 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.074050 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.039284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037541
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5485825811 14.9276913863
2 0.5916925852 16.1007742687
3 0.8154108241 22.1884572239
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.322129657939968
@@ 5 2 -108.279019653931940
@@ 5 3 -108.055301414968881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6151 %
Double Excitation Contribution (+/-): 0.1191 % / 0.2658 %
||T1||/||T2|| : 16.0885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.689256 |
| 7 3 | 1 1 | 16 | | 0.689256 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.002915 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003507 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002915 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.002896 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.002896 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003507 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004434 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.003302 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003632 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003474 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004094 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.002593 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003517 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004001 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004253 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006459 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004365 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006887 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.002783 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002516 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.002597 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011770 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.002820 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009788 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003648 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.002714 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003444 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006215 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003869 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004434 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004094 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.002593 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004365 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006887 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002516 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.002597 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004158 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009788 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008506 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.003302 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011770 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.002820 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003632 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003474 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003517 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004001 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004253 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006459 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008769 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.002714 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004243 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003444 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002783 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003648 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002851 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004503 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003630 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004503 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006215 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003869 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003630 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004436 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003925 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003169 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003909 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002641 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005620 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005620 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009110 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002615 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009110 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004964 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003101 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.002559 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003247 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003010 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004050 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003243 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003560 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002610 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.002969 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003447 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004922 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007849 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003765 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005623 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.005272 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003036 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007849 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002610 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003389 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007556 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003813 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004436 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003925 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003169 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003909 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009110 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002641 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005620 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009110 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002615 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004964 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003101 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002559 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003247 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003010 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005620 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004050 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003560 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007849 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002610 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005623 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005272 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003036 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.002969 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003765 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003447 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004922 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007849 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003243 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002610 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007556 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003389 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003813 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004094 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004094 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.004158 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004243 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008506 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002851 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199615
Printed all double excitations greater than 0.002481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5944 %
Double Excitation Contribution (+/-): 0.1042 % / 0.3014 %
||T1||/||T2|| : 15.6698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.693886 |
| 7 3 | 1 1 | 16 | | 0.693886 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.002847 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003610 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002847 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003610 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004515 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010189 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.005341 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003842 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004348 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003732 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004070 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004545 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006345 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004856 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007213 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003151 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002556 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.002725 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012050 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.002777 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005537 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003726 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010292 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004840 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005648 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004303 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004515 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004348 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004856 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007213 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002556 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.002725 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009004 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005537 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004428 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010189 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012050 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.002777 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003277 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005341 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003842 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003732 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004070 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004545 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006345 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003350 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010292 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003814 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004840 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003151 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003726 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003277 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004427 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003351 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004427 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005648 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004303 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003351 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004527 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004001 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003282 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.003951 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002798 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005525 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009181 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002687 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005609 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005144 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003228 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002685 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003385 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003065 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004103 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003207 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003565 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.002578 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003245 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004420 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003605 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005202 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003539 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007546 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003588 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003548 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005498 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.006250 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003634 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002735 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002662 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003391 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003694 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003743 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004527 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004001 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003282 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003951 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005609 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002798 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005525 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009181 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002687 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005144 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003228 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002685 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003385 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003065 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003588 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004103 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002737 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.002578 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003565 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004420 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007546 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002662 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003694 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005498 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.006250 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003634 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.002735 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003245 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003548 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003605 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005202 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003207 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003539 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003391 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003743 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004391 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004960 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002846 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.002940 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003508 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004414 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004391 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004960 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002846 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.002940 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009004 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003814 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004428 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003508 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004414 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.002548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2419 %
Double Excitation Contribution (+/-): 0.2255 % / 0.5326 %
||T1||/||T2|| : 11.4417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.292843 |
| 5 1 | 1 2 | 7 | | 0.926080 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028650 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028650 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.017831 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.017831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017413
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5220415242 14.2054724896
2 1.0138588609 27.5885029990
3 1.0393489412 28.2821233668
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.348670714843635
@@ 6 2 -107.856853378167088
@@ 6 3 -107.831363297898307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7205 %
Double Excitation Contribution : 3.2795 %
||T1||/||T2|| : 5.4307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.972947 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.040454 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.094806 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.037413 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.073290 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.040539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6689 %
Double Excitation Contribution : 3.3311 %
||T1||/||T2|| : 5.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.978609 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.037150 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.074841 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.074363 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041289 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.052374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0418 %
Double Excitation Contribution : 2.9582 %
||T1||/||T2|| : 5.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.982237 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | -0.037056 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.054420 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053628 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.048951 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.064634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034399
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4591269292 12.4934792724
2 0.9921750490 26.9984564612
3 1.0268749466 27.9426887071
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.411585309853464
@@ 6 2 -107.878537190108034
@@ 6 3 -107.843837292497767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2115 %
Double Excitation Contribution (+/-): 0.2230 % / 0.5655 %
||T1||/||T2|| : 11.2168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.982977 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.024288 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.035180 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019518 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.024225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1148 %
Double Excitation Contribution (+/-): 0.2560 % / 0.6292 %
||T1||/||T2|| : 10.5818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.908985 |
| 5 2 | 1 1 | 7 | | -0.364318 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.022602 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.032422 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.026948 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0659 %
Double Excitation Contribution (+/-): 0.2438 % / 0.6903 %
||T1||/||T2|| : 10.2980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.366784 |
| 5 2 | 1 1 | 7 | | 0.920453 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.025229 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.027882 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.022683 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.020843 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.021977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019330
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5220415242 14.2054724896
2 1.0138588609 27.5885029990
3 1.0393489412 28.2821233668
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.348670714843635
@@ 7 2 -107.856853378167088
@@ 7 3 -107.831363297898307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7205 %
Double Excitation Contribution : 3.2795 %
||T1||/||T2|| : 5.4307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.972947 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.040454 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.073290 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.037413 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.094806 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.040539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6689 %
Double Excitation Contribution : 3.3311 %
||T1||/||T2|| : 5.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.978609 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.074363 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.074841 |
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.037150 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041289 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.052374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0418 %
Double Excitation Contribution : 2.9582 %
||T1||/||T2|| : 5.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.982237 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | -0.037056 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.054420 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.048951 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053628 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.064634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034399
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4591269292 12.4934792724
2 0.9921750490 26.9984564612
3 1.0268749466 27.9426887071
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.411585309853464
@@ 7 2 -107.878537190108034
@@ 7 3 -107.843837292497767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2115 %
Double Excitation Contribution (+/-): 0.2230 % / 0.5655 %
||T1||/||T2|| : 11.2168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.982977 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.024225 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.035180 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.024288 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1148 %
Double Excitation Contribution (+/-): 0.2560 % / 0.6292 %
||T1||/||T2|| : 10.5818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.908985 |
| 5 3 | 1 1 | 8 | | -0.364318 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.026948 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032229 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.022602 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.032422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0659 %
Double Excitation Contribution (+/-): 0.2438 % / 0.6903 %
||T1||/||T2|| : 10.2980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.366784 |
| 5 3 | 1 1 | 8 | | 0.920453 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.025229 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.021977 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.022683 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.027882 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.020843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019330
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
3 1.41014780D+00 2.95122994D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.63025817
2 0.64362382
3 1.41014780
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.951230D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 1.41012706D+00 9.73815207D-06 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.63025817
2 0.64362368
3 1.41012706
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 9.738152D-06
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6302581680 17.1501971613
2 0.6436236465 17.5138903312
3 1.4101262477 38.3714871094
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.240454071069564
@@ 8 2 -108.227088592595280
@@ 8 3 -107.460585991430179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5800 %
Double Excitation Contribution : 1.4200 %
||T1||/||T2|| : 8.3322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.693562 |
| 7 2 | 1 1 | 3 | | 0.693564 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.004882 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.004882 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.005601 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007190 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.005601 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007189 |
| 6 3 2 2 | 2 1 1 1 | 14 3 | 60 | -0.004939 |
| 7 3 3 2 | 1 1 1 1 | 16 3 | 62 | 0.004939 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009979 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005946 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.006325 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012496 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.017118 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.008892 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.009008 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008428 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.007766 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.009639 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.009639 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.009008 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008427 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009979 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005946 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.017118 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.006325 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012496 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.008892 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.007766 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.006641 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.008836 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.006641 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.008836 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009216 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008173 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.006803 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008160 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019074 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011918 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019074 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010739 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006704 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006302 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011919 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.004991 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.005263 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.008683 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005278 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007097 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.007097 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.005263 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.008683 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.016052 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.016052 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005278 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007743 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009216 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008173 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.006803 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008160 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011919 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011919 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019074 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019074 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010740 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006704 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006303 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.004991 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.005264 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.008683 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005278 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.008683 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.007097 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007097 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.005264 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.016052 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005278 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.016052 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007743 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.015027 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.011218 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.015761 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005946 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.005506 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.007809 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.008892 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.008414 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012900 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.011634 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.008673 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009979 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.020268 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011156 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.016091 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.014519 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006535 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009979 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.015027 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005946 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.005506 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.008892 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.016092 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006534 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.020268 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011156 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.011218 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.007809 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.008414 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012899 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.008673 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.015761 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.014519 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.011634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.004766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2329 %
Double Excitation Contribution : 1.7671 %
||T1||/||T2|| : 7.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.694198 |
| 7 2 | 1 1 | 3 | | 0.694195 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036574 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2414 %
Double Excitation Contribution : 3.7586 %
||T1||/||T2|| : 5.0602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.711881 |
| 7 2 | 2 1 | 4 | | -0.658887 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.039921 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.045909 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.041949 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.043188 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.042965 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.040333 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.044249 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.046366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196205
Printed all double excitations greater than 0.038774
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5916936494 16.1008032289
2 0.6281583951 17.0930594335
3 1.3866646888 37.7330656171
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.279018589664190
@@ 8 2 -108.242553843992937
@@ 8 3 -107.484047550291550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5944 %
Double Excitation Contribution (+/-): 0.1042 % / 0.3014 %
||T1||/||T2|| : 15.6702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693892 |
| 7 2 | 1 1 | 3 | | 0.693881 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.002847 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003609 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.002847 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003610 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004349 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003114 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005817 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003400 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007147 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.002883 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003911 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004258 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004655 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003815 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004655 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.002883 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003912 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004349 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009004 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003400 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004427 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007147 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003114 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005817 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003350 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004257 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003351 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004426 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003351 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004426 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004527 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004001 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003281 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003951 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009181 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002797 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005609 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.002687 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005142 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.003228 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.002684 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003386 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003065 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005524 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004103 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003207 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003565 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002662 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003694 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003588 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.002578 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003245 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004420 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003605 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005202 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003508 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003548 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005499 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.006251 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003634 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002735 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007546 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003391 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003743 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003539 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004527 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004001 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003281 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003951 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002797 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005524 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005609 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.002687 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009181 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005142 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.003227 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.002684 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003386 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003065 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004103 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.002738 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.002578 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003565 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004421 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003539 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003588 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005499 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.006251 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003634 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002735 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003245 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003548 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003605 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005202 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007546 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003207 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002662 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003694 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003509 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003391 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003743 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004857 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007213 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.005342 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.007725 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004515 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002845 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002939 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | -0.002556 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.002725 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003841 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004414 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003732 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004070 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004545 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006345 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005647 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004303 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004391 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004960 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009955 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004188 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007630 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005716 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003222 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004515 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004391 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004960 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004857 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007213 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002845 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002939 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | -0.002557 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.002725 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004414 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009004 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007630 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004427 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003223 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009955 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004188 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.005342 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003841 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003732 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004070 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004545 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006345 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004303 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003349 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.007725 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003815 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005716 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.002547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4484 %
Double Excitation Contribution (+/-): 0.1298 % / 0.4218 %
||T1||/||T2|| : 13.4269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.696480 |
| 7 2 | 1 1 | 3 | | -0.696479 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.018011 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.018011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9607 %
Double Excitation Contribution (+/-): 0.1869 % / 0.8524 %
||T1||/||T2|| : 9.7580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.692279 |
| 7 2 | 2 1 | 4 | | 0.692251 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.021262 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.021259 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.021370 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.021377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020389
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -108.8707122390819677
Iter. 1: Coupled cluster CCSD energy : -108.8780704471755882
Iter. 2: Coupled cluster CCSD energy : -108.8828056116704914
Iter. 3: Coupled cluster CCSD energy : -108.8827470084145119
Iter. 4: Coupled cluster CCSD energy : -108.8828340564467823
Iter. 5: Coupled cluster CCSD energy : -108.8828414385232719
Iter. 6: Coupled cluster CCSD energy : -108.8828418405142884
Iter. 7: Coupled cluster CCSD energy : -108.8828421567517495
Iter. 8: Coupled cluster CCSD energy : -108.8828421461317504
Iter. 9: Coupled cluster CCSD energy : -108.8828421414215200
CCSD energy converged to within 0.10D-07 is -108.882842141422
Final 2-norm of the CC vector function: 1.76004730D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6210731266
Total RSTAR energy: -108.8707122391
Total CCSD energy: -108.8828421414
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9276864686 25.2436329246
2 0.9809909022 26.6941203449
3 1.0786364717 29.3511914556
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.955155672779028
@@ 1 2 -107.901851239269178
@@ 1 3 -107.804205669673323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6469 %
Double Excitation Contribution : 5.3531 %
||T1||/||T2|| : 4.2049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.375330 |
| 5 5 | 1 1 | 15 | | 0.854383 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.046869 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.052404 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.048030 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.070857 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.070857 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047784 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.046483 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.046483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9101 %
Double Excitation Contribution : 6.0899 %
||T1||/||T2|| : 3.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.872806 |
| 5 5 | 1 1 | 15 | | -0.393402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.060665 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.065621 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.065621 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.091343 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.091343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193814
Printed all double excitations greater than 0.049355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.8747 %
Double Excitation Contribution : 50.1253 %
||T1||/||T2|| : 0.9975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.641355 |
| 2 2 | 1 1 | 11 | | -0.184587 |
| 3 3 | 1 1 | 13 | | -0.184647 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.254495 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.254496 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.375365 |
| 6 6 1 1 | 2 1 2 2 | 5 4 | 710 | -0.149654 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.375368 |
| 7 7 1 1 | 2 1 2 2 | 5 4 | 830 | -0.149655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.141244
Printed all double excitations greater than 0.141598
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8407035078 22.8767061561
2 0.9573828523 26.0517126296
3 1.0145830340 27.6082087516
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.042138633671300
@@ 1 2 -107.925459289135347
@@ 1 3 -107.868259107402451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1992 %
Double Excitation Contribution (+/-): 0.1283 % / 0.6726 %
||T1||/||T2|| : 11.1296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.500273 |
| 1 1 | 2 2 | 7 | | -0.261014 |
| 5 5 | 1 1 | 15 | | 0.811391 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023610 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023610 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.023316 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.023316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5604 %
Double Excitation Contribution (+/-): 0.3122 % / 1.1274 %
||T1||/||T2|| : 8.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.810817 |
| 1 1 | 2 2 | 7 | | 0.390730 |
| 5 5 | 1 1 | 15 | | -0.339853 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024177 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024177 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.025412 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.025412 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.040569 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.040569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4420 %
Double Excitation Contribution (+/-): 0.4269 % / 1.1310 %
||T1||/||T2|| : 7.9489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.270353 |
| 1 1 | 2 2 | 7 | | 0.589070 |
| 2 2 | 1 1 | 11 | | 0.444322 |
| 3 3 | 1 1 | 13 | | 0.444319 |
| 5 5 | 1 1 | 15 | | 0.402960 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.031818 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.031818 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031976 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024964
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6071332368 16.5209357729
2 0.9619290164 26.1754200489
3 1.1077929415 30.1445793563
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.275708904632310
@@ 2 2 -107.920913124988417
@@ 2 3 -107.775049199921071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1011 %
Double Excitation Contribution : 6.8989 %
||T1||/||T2|| : 3.6736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.955422 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.163067 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.102168 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.060901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192978
Printed all double excitations greater than 0.052531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0033 %
Double Excitation Contribution : 4.9967 %
||T1||/||T2|| : 4.3604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.970074 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.063372 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.047307 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.049301 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.049689 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.076846 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.081703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194939
Printed all double excitations greater than 0.044707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2493 %
Double Excitation Contribution : 3.7507 %
||T1||/||T2|| : 5.0657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.974308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.044771 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.053100 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.054335 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.062457 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.049697 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.039678 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.042241 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.051301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.038734
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5051077841 13.7446819793
2 0.9348659975 25.4389978431
3 1.0779823208 29.3333911033
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.377734357367032
@@ 2 2 -107.947976143911035
@@ 2 3 -107.804859820606026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8282 %
Double Excitation Contribution (+/-): 0.1895 % / 0.9824 %
||T1||/||T2|| : 9.1835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.981198 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.029326 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.027661 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.051723 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024740 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6717 %
Double Excitation Contribution (+/-): 0.2323 % / 1.0960 %
||T1||/||T2|| : 8.6190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.980940 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024898 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.023144 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039612 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1312 %
Double Excitation Contribution (+/-): 0.1421 % / 0.7267 %
||T1||/||T2|| : 10.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.972370 |
| 1 2 | 2 1 | 6 | | 0.201846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.023090 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.027408 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.020644 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.025258 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.024977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018641
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6071332368 16.5209357729
2 0.9619290164 26.1754200489
3 1.1077929415 30.1445793563
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.275708904632310
@@ 3 2 -107.920913124988417
@@ 3 3 -107.775049199921071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1011 %
Double Excitation Contribution : 6.8989 %
||T1||/||T2|| : 3.6736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.955422 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.102168 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.163067 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.060901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192978
Printed all double excitations greater than 0.052531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0033 %
Double Excitation Contribution : 4.9967 %
||T1||/||T2|| : 4.3604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.970074 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.063372 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.047307 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.049301 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.049689 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.081703 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.076846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194939
Printed all double excitations greater than 0.044707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2493 %
Double Excitation Contribution : 3.7507 %
||T1||/||T2|| : 5.0657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.974308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.054335 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.044771 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.062457 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.053100 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.049697 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.051301 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.039678 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.042241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.038734
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5051077841 13.7446819793
2 0.9348659975 25.4389978431
3 1.0779823208 29.3333911033
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.377734357367046
@@ 3 2 -107.947976143911035
@@ 3 3 -107.804859820606026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8282 %
Double Excitation Contribution (+/-): 0.1895 % / 0.9824 %
||T1||/||T2|| : 9.1835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.981198 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051723 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.029326 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024740 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.027661 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6717 %
Double Excitation Contribution (+/-): 0.2323 % / 1.0960 %
||T1||/||T2|| : 8.6190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.980940 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024898 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.023144 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039572 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1312 %
Double Excitation Contribution (+/-): 0.1421 % / 0.7267 %
||T1||/||T2|| : 10.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.972370 |
| 1 3 | 2 1 | 7 | | 0.201846 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.023090 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.020644 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.027408 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.025258 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.024977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018641
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0527775961 28.6475356559
2 1.0862015494 29.5570476900
3 1.0893124325 29.6416991247
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.830064545291776
@@ 4 2 -107.796640592028950
@@ 4 3 -107.793529708947901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4810 %
Double Excitation Contribution : 99.5190 %
||T1||/||T2|| : 0.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.057657 |
| 8 5 | 1 1 | 7 | | 0.034988 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.562075 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.791369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.013871
Printed all double excitations greater than 0.199518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9399 %
Double Excitation Contribution : 4.0601 %
||T1||/||T2|| : 4.8611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.692555 |
| 3 2 | 1 1 | 3 | | 0.692555 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.045819 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.045819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.040299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1368 %
Double Excitation Contribution : 3.8632 %
||T1||/||T2|| : 4.9885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.693293 |
| 3 2 | 1 1 | 3 | | -0.693293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008747 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | -0.009785 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008747 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | -0.011212 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009785 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.011212 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | 0.019529 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | -0.019529 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | 0.012358 |
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | 0.008474 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | -0.008474 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | -0.025146 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | 0.012001 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | -0.036845 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | 0.011172 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.019529 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | 0.008474 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.012358 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.019529 |
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008474 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | 0.013637 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.013637 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013637 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | 0.013637 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.035983 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.025146 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036845 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012001 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.011172 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | 0.035983 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | 0.012412 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.030026 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | 0.009497 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | 0.010439 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | 0.012412 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.016803 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.030026 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | -0.012412 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | 0.019586 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | -0.023889 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | 0.008673 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012412 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.016803 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030026 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.019586 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.023889 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.008673 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009497 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.030026 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010439 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | 0.010439 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | -0.010439 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | -0.016413 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | 0.014554 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.012991 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | 338 | -0.007986 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036804 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.012495 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.016413 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014554 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | 0.009198 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.011934 |
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009198 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | -0.012991 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | 506 | 0.007986 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | -0.036804 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | 0.012495 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | -0.011934 |
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | 0.009198 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | -0.009198 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | -0.013488 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.013488 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | -0.012224 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.033969 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | -0.019914 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.015692 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | 0.017508 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.038254 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | -0.019914 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | -0.018477 |
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | 0.020357 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.015692 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | -0.010284 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | 0.010684 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | 0.016072 |
| 4 5 5 1 | 1 2 1 2 | 9 8 | 606 | -0.008269 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | 0.007939 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.015692 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.018477 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.016072 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.015692 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.010684 |
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.020357 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.012224 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.017508 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.033969 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019914 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.010284 |
| 6 7 3 3 | 1 1 1 1 | 6 16 | 675 | 0.008269 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038254 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.019914 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.007939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.007862
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0238808688 27.8612157051
2 1.0638259651 28.9481770688
3 1.0897366750 29.6532433498
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.858961272660679
@@ 4 2 -107.819016176325192
@@ 4 3 -107.793105466469157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0299 %
Double Excitation Contribution (+/-): 0.6136 % / 99.3565 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.012225 |
| 3 2 | 1 1 | 3 | | -0.012225 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.555729 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.793287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.003459
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0106 %
Double Excitation Contribution (+/-): 0.1276 % / 0.8618 %
||T1||/||T2|| : 10.0037
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 | 5 | | 0.703546 |
| 3 2 | 1 1 | 3 | | 0.703546 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.020844 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.020844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8417 %
Double Excitation Contribution (+/-): 0.1425 % / 1.0157 %
||T1||/||T2|| : 9.2377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.702979 |
| 3 2 | 1 1 | 3 | | 0.702979 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.024200 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.024200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021525
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6368374174 17.3292276435
2 0.8143871774 22.1606023806
3 0.8785044828 23.9053230105
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.246004724046230
@@ 5 2 -108.068454963996032
@@ 5 3 -108.004337658662749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8836 %
Double Excitation Contribution : 3.1164 %
||T1||/||T2|| : 5.5757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.689178 |
| 7 3 | 1 1 | 16 | | -0.689178 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067873 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.035462 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067873 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.035462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5635 %
Double Excitation Contribution : 3.4365 %
||T1||/||T2|| : 5.3009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.224299 |
| 5 1 | 1 2 | 7 | | -0.301644 |
| 6 2 | 1 1 | 13 | | 0.636380 |
| 7 3 | 1 1 | 16 | | 0.636380 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064703 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.064703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1769 %
Double Excitation Contribution : 4.8231 %
||T1||/||T2|| : 4.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.217268 |
| 5 1 | 1 2 | 7 | | 0.897823 |
| 6 2 | 1 1 | 13 | | 0.206952 |
| 7 3 | 1 1 | 16 | | 0.206952 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.061091 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.057120 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.067036 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.076925 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.076925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043923
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5423477225 14.7580322523
2 0.5879711106 15.9995077956
3 0.8120119775 22.0959699042
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.340494418923399
@@ 5 2 -108.294871030796998
@@ 5 3 -108.070830163873367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5020 %
Double Excitation Contribution (+/-): 0.1234 % / 0.3746 %
||T1||/||T2|| : 14.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.688605 |
| 7 3 | 1 1 | 16 | | 0.688605 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003289 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003641 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003289 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003859 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003859 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003641 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004191 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004318 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004365 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004204 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003376 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004163 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005094 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008059 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004269 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007561 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002911 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003042 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011839 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009139 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003433 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002961 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007158 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004928 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004191 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004204 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004269 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007561 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002911 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003042 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.003987 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009139 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009239 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011839 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004318 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004365 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003376 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004163 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005094 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008059 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008637 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004370 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002961 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003433 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003068 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005019 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004410 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005019 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007158 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004928 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004410 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004690 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004444 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003661 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004483 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002917 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003260 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007719 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002911 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007719 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010909 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003000 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010909 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005953 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004386 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003260 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003155 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004069 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.002951 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004324 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002910 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004030 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003207 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003666 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002927 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003149 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003409 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006675 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009927 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003021 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004164 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004718 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009240 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003587 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004744 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009927 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003021 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002927 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003287 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007659 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005262 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004690 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004444 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003661 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004483 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010909 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002917 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003260 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003260 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007719 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002911 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010909 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003000 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005953 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004386 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003155 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004069 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007719 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004324 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002951 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002910 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004030 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003666 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009927 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002927 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003021 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004718 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009240 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003587 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004744 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003149 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004164 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003409 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006675 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009927 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003021 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003207 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002927 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007659 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003287 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005262 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004204 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004204 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.003987 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004370 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009239 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003068 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.002823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4748 %
Double Excitation Contribution (+/-): 0.0958 % / 0.4294 %
||T1||/||T2|| : 13.7623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.693243 |
| 7 3 | 1 1 | 16 | | 0.693243 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003398 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003669 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003398 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003372 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003372 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003669 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004397 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011888 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006307 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004840 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004338 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003691 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003854 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004964 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007942 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004469 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008488 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003228 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011961 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.004513 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003363 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011339 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005371 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006441 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005307 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004397 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004338 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004469 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008488 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003228 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007119 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004513 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003446 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011888 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011961 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003762 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006307 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004840 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003691 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003854 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004964 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007942 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003702 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011339 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003322 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005371 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003363 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003762 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004788 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004151 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004788 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006441 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005307 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004151 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004832 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004532 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003746 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004443 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003018 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003263 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007767 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.002948 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011139 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003067 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005997 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005969 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004626 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002993 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003465 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004195 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003023 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004483 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002967 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003950 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003002 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003566 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.002929 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003312 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005347 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003495 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006833 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003528 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009698 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.002919 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004433 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003832 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004974 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010078 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003862 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004995 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003161 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003139 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003998 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005171 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004832 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004532 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003746 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004443 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005997 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003018 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003263 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007767 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002948 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011139 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003067 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005969 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004626 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002993 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003465 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004195 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004483 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003023 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004433 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002967 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003950 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.002929 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003566 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005347 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009698 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003161 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.002919 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003998 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004974 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010078 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003862 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004995 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003312 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003832 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003495 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006833 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003002 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003528 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003139 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005171 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004547 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006620 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003210 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004807 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003083 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003500 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006575 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003292 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004547 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006620 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003210 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004807 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007119 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003083 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003322 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003446 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003500 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006575 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003702 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.002899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9092 %
Double Excitation Contribution (+/-): 0.1870 % / 0.9039 %
||T1||/||T2|| : 9.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.301026 |
| 5 1 | 1 2 | 7 | | 0.921102 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030931 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030931 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.023579 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.023579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020888
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5181544494 14.0996998037
2 1.0077717200 27.4228634677
3 1.0289119512 27.9981184212
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.364687691985694
@@ 6 2 -107.875070421463306
@@ 6 3 -107.853930190261650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0672 %
Double Excitation Contribution : 4.9328 %
||T1||/||T2|| : 4.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.964652 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.131361 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.083933 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.046593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5312 %
Double Excitation Contribution : 5.4688 %
||T1||/||T2|| : 4.1576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.965301 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.089525 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.084472 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.070789 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054306 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0563 %
Double Excitation Contribution : 4.9437 %
||T1||/||T2|| : 4.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.968125 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.051954 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.063318 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.052752 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.045486 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.051168 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.082342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194994
Printed all double excitations greater than 0.044469
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4569041052 12.4329931546
2 0.9859635011 26.8294316453
3 1.0161336292 27.6504025940
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.425938036189748
@@ 6 2 -107.896878640327017
@@ 6 3 -107.866708512178164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9772 %
Double Excitation Contribution (+/-): 0.2008 % / 0.8219 %
||T1||/||T2|| : 9.8374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.981443 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025964 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046109 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021141 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.025419 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.020914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6764 %
Double Excitation Contribution (+/-): 0.1830 % / 1.1405 %
||T1||/||T2|| : 8.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.914262 |
| 5 2 | 1 1 | 7 | | -0.339229 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039759 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040645 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.028843 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.024780 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.025443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4393 %
Double Excitation Contribution (+/-): 0.2189 % / 1.3417 %
||T1||/||T2|| : 7.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.339327 |
| 5 2 | 1 1 | 7 | | 0.927395 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029562 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.031509 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.028286 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031289 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.026625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024985
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5181544494 14.0996998037
2 1.0077717200 27.4228634677
3 1.0289119512 27.9981184212
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.364687691985694
@@ 7 2 -107.875070421463306
@@ 7 3 -107.853930190261650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0672 %
Double Excitation Contribution : 4.9328 %
||T1||/||T2|| : 4.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.964652 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.083933 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.131361 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.046593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5312 %
Double Excitation Contribution : 5.4688 %
||T1||/||T2|| : 4.1576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.965301 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.084472 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.089525 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.070789 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054306 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0563 %
Double Excitation Contribution : 4.9437 %
||T1||/||T2|| : 4.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.968125 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.051954 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.063318 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.051168 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.045486 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.052752 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.082342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194994
Printed all double excitations greater than 0.044469
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4569041052 12.4329931546
2 0.9859635011 26.8294316453
3 1.0161336292 27.6504025940
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.425938036189748
@@ 7 2 -107.896878640327017
@@ 7 3 -107.866708512178164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9772 %
Double Excitation Contribution (+/-): 0.2008 % / 0.8219 %
||T1||/||T2|| : 9.8374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.981443 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.025419 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046109 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025964 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021141 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6764 %
Double Excitation Contribution (+/-): 0.1830 % / 1.1405 %
||T1||/||T2|| : 8.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.914262 |
| 5 3 | 1 1 | 8 | | -0.339229 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040645 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039759 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.025443 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.028843 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.024780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4393 %
Double Excitation Contribution (+/-): 0.2189 % / 1.3417 %
||T1||/||T2|| : 7.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.339327 |
| 5 3 | 1 1 | 8 | | 0.927395 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029562 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.031509 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031289 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.028286 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.026625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024985
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6275924668 17.0776597416
2 0.6368373756 17.3292265073
3 1.2387557586 33.7082588889
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.255249674612585
@@ 8 2 -108.246004765799938
@@ 8 3 -107.644086382847689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0488 %
Double Excitation Contribution : 1.9512 %
||T1||/||T2|| : 7.0888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.691547 |
| 7 2 | 1 1 | 3 | | 0.691548 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006445 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006445 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006544 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007045 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006544 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007045 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012804 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.009652 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008700 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012121 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018653 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013226 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011995 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008438 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009440 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010016 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010016 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011995 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008438 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012804 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.009652 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018653 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008700 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012121 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013226 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009440 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007913 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009218 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007913 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009218 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009592 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009227 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.007568 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008560 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021674 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005927 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005927 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015436 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021674 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.011615 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009423 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008291 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015436 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.007766 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005777 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006041 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006107 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006069 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010635 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005878 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008835 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008835 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006069 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010635 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.019975 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.005930 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.019975 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.005930 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005878 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011010 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009592 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009227 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.007568 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008560 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005927 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015436 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015436 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021674 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021674 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.011615 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009423 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005927 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008291 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005777 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.007766 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006041 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006107 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006069 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010635 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005878 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010635 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008835 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008835 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006069 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.019975 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.005930 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005878 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.019975 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.005930 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011010 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.017716 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013370 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018125 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.009652 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006540 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.009625 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013226 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007662 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015612 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012903 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010143 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012804 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.019149 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016609 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.012322 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015571 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010076 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012804 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.017716 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.009652 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006540 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013226 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.012322 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010076 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.019148 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016609 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013370 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.009625 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007662 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015612 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010143 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018125 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015571 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.005587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8836 %
Double Excitation Contribution : 3.1164 %
||T1||/||T2|| : 5.5756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.689173 |
| 7 2 | 1 1 | 3 | | 0.689183 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067874 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.035462 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067874 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.035462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0569 %
Double Excitation Contribution : 99.9431 %
||T1||/||T2|| : 0.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.005277 |
| 6 3 | 2 1 | 7 | | -0.015960 |
| 7 2 | 1 1 | 3 | | 0.005285 |
| 7 2 | 2 1 | 4 | | 0.016044 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.675395 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.675415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.004770
Printed all double excitations greater than 0.199943
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5879690807 15.9994525590
2 0.6199690385 16.8702157053
3 1.0606050438 28.8605313421
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.294873060704290
@@ 8 2 -108.262873102906013
@@ 8 3 -107.822237097613780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4748 %
Double Excitation Contribution (+/-): 0.0958 % / 0.4294 %
||T1||/||T2|| : 13.7622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693241 |
| 7 2 | 1 1 | 3 | | 0.693242 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003375 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003376 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003398 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003669 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003398 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003669 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004339 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005570 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004628 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007286 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003893 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005640 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004840 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003323 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004840 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003894 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004339 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007119 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004629 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003447 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007285 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005571 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003701 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005640 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004153 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004788 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004153 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004788 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004831 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004533 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003745 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004444 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011139 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003018 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003263 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.002948 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005998 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003067 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005970 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004625 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.002994 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003466 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004194 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007770 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004479 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003020 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002967 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003950 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003002 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003567 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003162 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004000 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004434 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.002929 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003314 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005347 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003495 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006833 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003502 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003831 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.004981 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010076 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003859 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004995 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009699 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.002920 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003139 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005170 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003530 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004832 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004533 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003745 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004444 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003018 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.002948 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007771 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005998 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003067 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011139 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005971 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004625 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003262 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.002993 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003466 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004194 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003020 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004480 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002968 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003950 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.002929 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003567 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005348 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003530 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004434 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.004979 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010076 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003859 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004995 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003314 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003831 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003495 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006833 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009699 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.002919 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003002 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003162 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004000 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003502 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003139 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005171 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004474 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008483 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006299 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008992 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004397 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003210 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004810 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003229 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004840 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006574 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003690 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003855 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004962 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007943 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006443 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005307 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004548 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006619 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.010414 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006098 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.006060 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005219 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004819 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004397 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004548 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006619 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004472 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008482 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003210 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004810 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003229 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006574 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007119 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.006060 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003447 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004819 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.010414 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006098 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006300 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004840 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003690 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003856 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004961 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007943 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005307 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003701 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008992 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003323 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005219 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.002899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0814 %
Double Excitation Contribution (+/-): 0.1212 % / 0.7974 %
||T1||/||T2|| : 10.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.694835 |
| 7 2 | 1 1 | 3 | | -0.694836 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034728 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7541 %
Double Excitation Contribution (+/-): 0.4499 % / 97.7960 %
||T1||/||T2|| : 0.1336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.094785 |
| 8 1 | 1 2 | 2 | | -0.092113 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.681499 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.681498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.026489
Printed all double excitations greater than 0.198238
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -108.8828421414215200
Iter. 1: Coupled cluster CC3 energy : -108.8891704374537142
Iter. 2: Coupled cluster CC3 energy : -108.8892259604860016
Iter. 3: Coupled cluster CC3 energy : -108.8893623161173139
Iter. 4: Coupled cluster CC3 energy : -108.8893632891466297
Iter. 5: Coupled cluster CC3 energy : -108.8893637294267336
Iter. 6: Coupled cluster CC3 energy : -108.8893638770179990
Iter. 7: Coupled cluster CC3 energy : -108.8893639258561450
Iter. 8: Coupled cluster CC3 energy : -108.8893639438703502
Iter. 9: Coupled cluster CC3 energy : -108.8893639444929988
CC3 energy converged to within 0.10D-07 is -108.889363944493
Final 2-norm of the CC vector function: 5.72544445D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6210731266
Total RSTAR energy: -108.8828421414
Total CC3 energy: -108.8893639445
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.078636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9262045868 25.2033088693
2 0.9789097208 26.6374885206
3 1.0110859982 27.5130495657
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.963159357660786
@@ 1 2 -107.910454223654796
@@ 1 3 -107.878277946315052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5439 %
Double Excitation Contribution : 7.4561 %
||T1||/||T2|| : 3.5230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.363254 |
| 5 5 | 1 1 | 15 | | 0.848369 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055386 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.062427 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.062427 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.084194 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.084194 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.056755 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.056755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.192399
Printed all double excitations greater than 0.054612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9026 %
Double Excitation Contribution : 12.0974 %
||T1||/||T2|| : 2.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.861453 |
| 5 5 | 1 1 | 15 | | -0.330476 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.092515 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.092515 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.076003 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.076003 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.101789 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.101789 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.121854 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.121855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.187513
Printed all double excitations greater than 0.069563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6914 %
Double Excitation Contribution : 78.3086 %
||T1||/||T2|| : 0.5263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.285735 |
| 1 1 | 2 2 | 7 | | 0.123741 |
| 5 5 | 1 1 | 15 | | -0.340227 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.308448 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.308453 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.504864 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.504871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.093148
Printed all double excitations greater than 0.176984
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.011086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926250 25.204553
2 0.979034 26.640859
3 1.012367 27.547909
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926250 25.204550
2 0.979033 26.640837
3 1.012345 27.547308
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.877018954602406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6155 %
Double Excitation Contribution : 7.3845 %
||T1||/||T2|| : 3.5415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.363738 |
| 5 5 | 1 1 | 15 | | 0.848556 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055323 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.061632 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.061632 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.083848 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.083848 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.055669 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.055669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.192474
Printed all double excitations greater than 0.054349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3183 %
Double Excitation Contribution : 11.6817 %
||T1||/||T2|| : 2.7496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.862548 |
| 5 5 | 1 1 | 15 | | -0.334297 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.089338 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.089339 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.075974 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.075974 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.101709 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.101709 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.116540 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.116541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.187956
Printed all double excitations greater than 0.068357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7863 %
Double Excitation Contribution : 79.2137 %
||T1||/||T2|| : 0.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.275291 |
| 1 1 | 2 2 | 7 | | 0.126935 |
| 5 5 | 1 1 | 15 | | -0.333808 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.311407 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.311416 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.507289 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.507302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.091184
Printed all double excitations greater than 0.178004
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= 0.979033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926271 25.205118
2 0.979087 26.642320
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.910276686673200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6493 %
Double Excitation Contribution : 7.3507 %
||T1||/||T2|| : 3.5502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.363957 |
| 5 5 | 1 1 | 15 | | 0.848660 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055298 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.061255 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.061255 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.083695 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.083695 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.055149 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.055150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5056 %
Double Excitation Contribution : 11.4944 %
||T1||/||T2|| : 2.7749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.863007 |
| 5 5 | 1 1 | 15 | | -0.336046 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.087884 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.087885 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.075965 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.075965 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.101664 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.101664 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.114073 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.114074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.188155
Printed all double excitations greater than 0.067807
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926304 25.206023
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.963059618674734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6992 %
Double Excitation Contribution : 7.3008 %
||T1||/||T2|| : 3.5633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.364078 |
| 5 5 | 1 1 | 15 | | 0.848914 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055254 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.060679 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.060679 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.083476 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.083476 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.054418 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.054419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.192561
Printed all double excitations greater than 0.054040
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.014583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8401674291 22.8621187136
2 0.9580225185 26.0691188320
3 1.0131805730 27.5700458472
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.049196515404290
@@ 1 2 -107.931341426018946
@@ 1 3 -107.876183371447397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0742 %
Double Excitation Contribution (+/-): 0.1439 % / 0.7819 %
||T1||/||T2|| : 10.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.502199 |
| 1 1 | 2 2 | 7 | | -0.262347 |
| 5 5 | 1 1 | 15 | | 0.808851 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026637 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026637 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026543 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2579 %
Double Excitation Contribution (+/-): 0.3824 % / 1.3597 %
||T1||/||T2|| : 7.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.807140 |
| 1 1 | 2 2 | 7 | | 0.393595 |
| 5 5 | 1 1 | 15 | | -0.338245 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027483 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027483 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030511 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030511 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045659 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9624 %
Double Excitation Contribution (+/-): 0.5516 % / 1.4860 %
||T1||/||T2|| : 6.9338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.271472 |
| 1 1 | 2 2 | 7 | | 0.578646 |
| 2 2 | 1 1 | 11 | | 0.445781 |
| 3 3 | 1 1 | 13 | | 0.445778 |
| 5 5 | 1 1 | 15 | | 0.408375 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.029956 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.039831 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.029956 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.039831 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037052 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028549
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= 1.013181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840167 22.862107
2 0.958020 26.069042
3 1.013177 27.569955
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.876186707347799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0742 %
Double Excitation Contribution (+/-): 0.1439 % / 0.7819 %
||T1||/||T2|| : 10.3447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.502195 |
| 1 1 | 2 2 | 7 | | -0.262345 |
| 5 5 | 1 1 | 15 | | 0.808855 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026638 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026638 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026544 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2578 %
Double Excitation Contribution (+/-): 0.3824 % / 1.3598 %
||T1||/||T2|| : 7.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.807152 |
| 1 1 | 2 2 | 7 | | 0.393574 |
| 5 5 | 1 1 | 15 | | -0.338255 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027483 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027483 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030513 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030513 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045659 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9625 %
Double Excitation Contribution (+/-): 0.5516 % / 1.4859 %
||T1||/||T2|| : 6.9339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.271446 |
| 1 1 | 2 2 | 7 | | 0.578664 |
| 2 2 | 1 1 | 11 | | 0.445788 |
| 3 3 | 1 1 | 13 | | 0.445785 |
| 5 5 | 1 1 | 15 | | 0.408353 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.029956 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.039830 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.029956 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.039830 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037052 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028548
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= 0.958020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840183 22.862537
2 0.958011 26.068802
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.931353062963453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0759 %
Double Excitation Contribution (+/-): 0.1436 % / 0.7805 %
||T1||/||T2|| : 10.3543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.502166 |
| 1 1 | 2 2 | 7 | | -0.262290 |
| 5 5 | 1 1 | 15 | | 0.808903 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026589 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026589 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026513 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2637 %
Double Excitation Contribution (+/-): 0.3810 % / 1.3554 %
||T1||/||T2|| : 7.5228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.807228 |
| 1 1 | 2 2 | 7 | | 0.393480 |
| 5 5 | 1 1 | 15 | | -0.338311 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027421 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027421 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030415 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030415 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045560 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026354
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840222 22.863611
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.049141679387446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0804 %
Double Excitation Contribution (+/-): 0.1430 % / 0.7765 %
||T1||/||T2|| : 10.3802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.502107 |
| 1 1 | 2 2 | 7 | | -0.262229 |
| 5 5 | 1 1 | 15 | | 0.808993 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026468 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026468 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026401 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019179
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.107793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6057891420 16.4843610923
2 0.9611951330 26.1554500647
3 1.1026270423 30.0040080892
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.283574802524555
@@ 2 2 -107.928168811498793
@@ 2 3 -107.786736902160158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3422 %
Double Excitation Contribution : 8.6578 %
||T1||/||T2|| : 3.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.945998 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189072 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.120130 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.072189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7222 %
Double Excitation Contribution : 6.2778 %
||T1||/||T2|| : 3.8638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.963177 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.068239 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.058052 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.087316 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.093396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193621
Printed all double excitations greater than 0.050111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0396 %
Double Excitation Contribution : 5.9604 %
||T1||/||T2|| : 3.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.963858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.056557 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.057862 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.066590 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091814 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.060567 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.085193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048828
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.102627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605791 16.484415
2 0.961194 26.155419
3 1.102637 30.004290
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.786726547994704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3422 %
Double Excitation Contribution : 8.6578 %
||T1||/||T2|| : 3.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.945998 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189071 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.120129 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.072189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7222 %
Double Excitation Contribution : 6.2778 %
||T1||/||T2|| : 3.8638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.963177 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.068239 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.058052 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.087315 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.093396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193620
Printed all double excitations greater than 0.050111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0396 %
Double Excitation Contribution : 5.9604 %
||T1||/||T2|| : 3.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.963857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.056557 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.057861 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.066590 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091815 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.060567 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.085194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048828
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= 0.961194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605883 16.486919
2 0.961229 26.156373
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.928134884151291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4317 %
Double Excitation Contribution : 8.5683 %
||T1||/||T2|| : 3.2666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.946487 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.187797 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.119210 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.071689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191240
Printed all double excitations greater than 0.058543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7907 %
Double Excitation Contribution : 6.2093 %
||T1||/||T2|| : 3.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.963539 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.068019 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.053836 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061017 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.057623 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.086796 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.092830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193691
Printed all double excitations greater than 0.049837
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606105 16.492954
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606105 16.492952
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.283259098791447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6140 %
Double Excitation Contribution : 8.3860 %
||T1||/||T2|| : 3.3052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.947482 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.185182 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.117357 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.070628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191430
Printed all double excitations greater than 0.057917
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.077982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5053274010 13.7506580603
2 0.9346804123 25.4339478118
3 1.0642744415 28.9603807317
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.384036543496734
@@ 2 2 -107.954683532223342
@@ 2 3 -107.825089503021061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5985 %
Double Excitation Contribution (+/-): 0.2235 % / 1.1781 %
||T1||/||T2|| : 8.3875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979801 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032860 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031987 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.060182 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026748 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3613 %
Double Excitation Contribution (+/-): 0.2825 % / 1.3562 %
||T1||/||T2|| : 7.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.978620 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.027082 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.025691 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.044650 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5729 %
Double Excitation Contribution (+/-): 20.2866 % / 73.1405 %
||T1||/||T2|| : 0.2652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.193720 |
| 1 2 | 2 1 | 6 | | 0.052472 |
| 2 1 | 1 2 | 3 | | 0.115017 |
| 6 5 | 2 1 | 12 | | 0.072704 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.553489 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.430992 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.591432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.051275
Printed all double excitations greater than 0.193315
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505315 13.750331
2 0.934663 25.433466
3 1.064618 28.969731
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505316 13.750339
2 0.934663 25.433478
3 1.064610 28.969506
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.824754158483060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5985 %
Double Excitation Contribution (+/-): 0.2234 % / 1.1780 %
||T1||/||T2|| : 8.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979802 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032863 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031985 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.060180 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026747 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3618 %
Double Excitation Contribution (+/-): 0.2823 % / 1.3558 %
||T1||/||T2|| : 7.7488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.978626 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.027083 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.025690 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.044651 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7904 %
Double Excitation Contribution (+/-): 20.1975 % / 73.0121 %
||T1||/||T2|| : 0.2699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.199544 |
| 2 1 | 1 2 | 3 | | 0.114866 |
| 6 5 | 2 1 | 12 | | 0.072785 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.552831 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.430028 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.591091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.052117
Printed all double excitations greater than 0.193090
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= 0.934663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505368 13.751768
2 0.934695 25.434356
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.954668521691744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6091 %
Double Excitation Contribution (+/-): 0.2218 % / 1.1691 %
||T1||/||T2|| : 8.4199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979868 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032683 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031783 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.059817 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026646 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3776 %
Double Excitation Contribution (+/-): 0.2798 % / 1.3425 %
||T1||/||T2|| : 7.7871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.978728 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.026994 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.025578 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.044406 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025474
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505503 13.755425
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505503 13.755427
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 -108.383861283245167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6361 %
Double Excitation Contribution (+/-): 0.2179 % / 1.1460 %
||T1||/||T2|| : 8.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.980039 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032232 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031290 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.058846 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026430 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023357
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.107793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6057891420 16.4843610923
2 0.9611951330 26.1554500647
3 1.1026270423 30.0040080892
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.283574802524555
@@ 3 2 -107.928168811498807
@@ 3 3 -107.786736902160158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3422 %
Double Excitation Contribution : 8.6578 %
||T1||/||T2|| : 3.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.945998 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.120130 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.189072 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.072189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7222 %
Double Excitation Contribution : 6.2778 %
||T1||/||T2|| : 3.8638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.963177 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.068239 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.058052 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.093396 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193621
Printed all double excitations greater than 0.050111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0396 %
Double Excitation Contribution : 5.9604 %
||T1||/||T2|| : 3.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.963858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.057862 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.066590 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.056557 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.091814 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.060567 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.085193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048828
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.102627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605791 16.484415
2 0.961194 26.155419
3 1.102637 30.004290
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.786726547994704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3422 %
Double Excitation Contribution : 8.6578 %
||T1||/||T2|| : 3.2481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.945998 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.120129 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.189071 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.072189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7222 %
Double Excitation Contribution : 6.2778 %
||T1||/||T2|| : 3.8638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.963177 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.068239 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.058052 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.093396 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193620
Printed all double excitations greater than 0.050111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0396 %
Double Excitation Contribution : 5.9604 %
||T1||/||T2|| : 3.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.963857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.057861 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.066590 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.056557 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.091815 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.060567 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.085194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048828
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= 0.961194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605883 16.486919
2 0.961229 26.156373
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.928134884151291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4317 %
Double Excitation Contribution : 8.5683 %
||T1||/||T2|| : 3.2666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.946487 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.119210 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.187797 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.071689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191240
Printed all double excitations greater than 0.058543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7907 %
Double Excitation Contribution : 6.2093 %
||T1||/||T2|| : 3.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.963539 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.068019 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.053836 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061017 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.057623 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.092830 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.086796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193691
Printed all double excitations greater than 0.049837
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606105 16.492954
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606105 16.492952
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.283259098791447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6140 %
Double Excitation Contribution : 8.3860 %
||T1||/||T2|| : 3.3052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.947482 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.117357 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.185182 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.070628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191430
Printed all double excitations greater than 0.057917
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.077982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5053274010 13.7506580603
2 0.9346804123 25.4339478118
3 1.0642744415 28.9603807317
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.384036543496734
@@ 3 2 -107.954683532223356
@@ 3 3 -107.825089503021061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5985 %
Double Excitation Contribution (+/-): 0.2235 % / 1.1781 %
||T1||/||T2|| : 8.3875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979801 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.060182 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032860 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026748 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031987 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3613 %
Double Excitation Contribution (+/-): 0.2825 % / 1.3562 %
||T1||/||T2|| : 7.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.978620 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.027082 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.025691 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.044816 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5729 %
Double Excitation Contribution (+/-): 20.2866 % / 73.1405 %
||T1||/||T2|| : 0.2652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.193720 |
| 1 3 | 2 1 | 7 | | 0.052472 |
| 3 1 | 1 2 | 3 | | 0.115017 |
| 7 5 | 2 1 | 12 | | 0.072704 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.553489 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.430992 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.591432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.051275
Printed all double excitations greater than 0.193315
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505315 13.750331
2 0.934663 25.433466
3 1.064618 28.969731
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505316 13.750339
2 0.934663 25.433478
3 1.064610 28.969506
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.824754158483060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5985 %
Double Excitation Contribution (+/-): 0.2234 % / 1.1780 %
||T1||/||T2|| : 8.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979802 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.060180 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032863 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026747 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031985 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3618 %
Double Excitation Contribution (+/-): 0.2823 % / 1.3558 %
||T1||/||T2|| : 7.7488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.978626 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.027083 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.025690 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.044818 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7904 %
Double Excitation Contribution (+/-): 20.1975 % / 73.0121 %
||T1||/||T2|| : 0.2699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.199544 |
| 3 1 | 1 2 | 3 | | 0.114866 |
| 7 5 | 2 1 | 12 | | 0.072785 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.552831 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.430028 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.591091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.052117
Printed all double excitations greater than 0.193090
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= 0.934663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505368 13.751768
2 0.934695 25.434356
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.954668521691744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6091 %
Double Excitation Contribution (+/-): 0.2218 % / 1.1691 %
||T1||/||T2|| : 8.4199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979868 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.059817 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032683 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026646 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031783 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3776 %
Double Excitation Contribution (+/-): 0.2798 % / 1.3425 %
||T1||/||T2|| : 7.7871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.978728 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.026994 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.025578 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.044569 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025474
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505503 13.755425
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505503 13.755427
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 -108.383861283245167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6361 %
Double Excitation Contribution (+/-): 0.2179 % / 1.1460 %
||T1||/||T2|| : 8.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.980039 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.058846 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032232 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026430 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031290 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023357
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.089312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9738393020 26.4995154046
2 1.0829142536 29.4675958215
3 1.0859272986 29.5495849465
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.915524642524048
@@ 4 2 -107.806449690879219
@@ 4 3 -107.803436645884048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3436 %
Double Excitation Contribution : 99.6564 %
||T1||/||T2|| : 0.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.050203 |
| 8 5 | 1 1 | 7 | | 0.029883 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.529039 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.815237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.011724
Printed all double excitations greater than 0.199656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3879 %
Double Excitation Contribution : 4.6121 %
||T1||/||T2|| : 4.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.690560 |
| 3 2 | 1 1 | 3 | | 0.690560 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.048937 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.048937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4996 %
Double Excitation Contribution : 4.5004 %
||T1||/||T2|| : 4.6065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.690990 |
| 3 2 | 1 1 | 3 | | -0.690990 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | -0.042832 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.042832 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.043486 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | -0.043486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042428
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= 1.085927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.973917 26.501632
2 1.082919 29.467713
3 1.085932 29.549710
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.803432059002247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3436 %
Double Excitation Contribution : 99.6564 %
||T1||/||T2|| : 0.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.050203 |
| 8 5 | 1 1 | 7 | | 0.029883 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.529039 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.815237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.011724
Printed all double excitations greater than 0.199656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3879 %
Double Excitation Contribution : 4.6121 %
||T1||/||T2|| : 4.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.690560 |
| 3 2 | 1 1 | 3 | | 0.690560 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.048937 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.048937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4996 %
Double Excitation Contribution : 4.5004 %
||T1||/||T2|| : 4.6065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.690990 |
| 3 2 | 1 1 | 3 | | -0.690990 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | -0.042832 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.042832 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.043486 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | -0.043486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042428
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= 1.082919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.973986 26.503509
2 1.082922 29.467817
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.806441546075007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3436 %
Double Excitation Contribution : 99.6564 %
||T1||/||T2|| : 0.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.050203 |
| 8 5 | 1 1 | 7 | | 0.029883 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.529039 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.815237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.011724
Printed all double excitations greater than 0.199656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3879 %
Double Excitation Contribution : 4.6121 %
||T1||/||T2|| : 4.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.690560 |
| 3 2 | 1 1 | 3 | | 0.690560 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.048937 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.048937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042951
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.973986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976405 26.569330
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.976405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976353 26.567919
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.913010845381649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3468 %
Double Excitation Contribution : 99.6532 %
||T1||/||T2|| : 0.0590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.050391 |
| 8 5 | 1 1 | 7 | | 0.030075 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.530957 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.813874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.011778
Printed all double excitations greater than 0.199653
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.089737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9427506658 25.6535505808
2 1.0607113487 28.8634240455
3 1.0863474375 29.5610175079
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.946613278709222
@@ 4 2 -107.828652595786707
@@ 4 3 -107.803016506970266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0081 %
Double Excitation Contribution (+/-): 0.6096 % / 99.3823 %
||T1||/||T2|| : 0.0090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.006353 |
| 3 2 | 1 1 | 3 | | -0.006353 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.522427 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.815947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.001797
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8316 %
Double Excitation Contribution (+/-): 0.1487 % / 1.0197 %
||T1||/||T2|| : 9.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.702911 |
| 3 2 | 1 1 | 3 | | 0.702911 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022886 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.022886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6201 %
Double Excitation Contribution (+/-): 0.1679 % / 1.2120 %
||T1||/||T2|| : 8.4540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.702191 |
| 3 2 | 1 1 | 3 | | 0.702191 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.026503 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.026503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023494
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.086347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.942831 25.655745
2 1.060714 28.863488
3 1.086350 29.561080
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.803014198254417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0081 %
Double Excitation Contribution (+/-): 0.6096 % / 99.3823 %
||T1||/||T2|| : 0.0090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.006354 |
| 3 2 | 1 1 | 3 | | -0.006354 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.522427 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.815947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.001797
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8316 %
Double Excitation Contribution (+/-): 0.1487 % / 1.0197 %
||T1||/||T2|| : 9.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.702911 |
| 3 2 | 1 1 | 3 | | 0.702911 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022886 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.022886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6201 %
Double Excitation Contribution (+/-): 0.1679 % / 1.2120 %
||T1||/||T2|| : 8.4540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.702191 |
| 3 2 | 1 1 | 3 | | 0.702191 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.026503 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.026503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023494
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.060714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943436 25.672198
2 1.060749 28.864444
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.828615098676394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0081 %
Double Excitation Contribution (+/-): 0.6100 % / 99.3819 %
||T1||/||T2|| : 0.0090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.006360 |
| 3 2 | 1 1 | 3 | | -0.006360 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.522921 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.815604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.001799
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8327 %
Double Excitation Contribution (+/-): 0.1485 % / 1.0188 %
||T1||/||T2|| : 9.2015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.702915 |
| 3 2 | 1 1 | 3 | | 0.702915 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022877 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.022877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021608
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946081 25.744178
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.946081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946024 25.742611
Converged root to diff. 0.000058 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.943340376394190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0081 %
Double Excitation Contribution (+/-): 0.6107 % / 99.3812 %
||T1||/||T2|| : 0.0090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.006355 |
| 3 2 | 1 1 | 3 | | -0.006355 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.524846 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.814282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.001798
Printed all double excitations greater than 0.199992
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.878504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6329585764 17.2236790114
2 0.8059873416 21.9320312214
3 0.8762487455 23.8439412768
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.256405368094889
@@ 5 2 -108.083376602863908
@@ 5 3 -108.013115199011139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3887 %
Double Excitation Contribution : 3.6113 %
||T1||/||T2|| : 5.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.687547 |
| 7 3 | 1 1 | 16 | | -0.687547 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079704 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196355
Printed all double excitations greater than 0.038007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9695 %
Double Excitation Contribution : 4.0305 %
||T1||/||T2|| : 4.8797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.215346 |
| 5 1 | 1 2 | 7 | | -0.262953 |
| 6 2 | 1 1 | 13 | | 0.644171 |
| 7 3 | 1 1 | 16 | | 0.644171 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077388 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2396 %
Double Excitation Contribution : 5.7604 %
||T1||/||T2|| : 4.0447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.212255 |
| 5 1 | 1 2 | 7 | | 0.908747 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.066435 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.062617 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.073496 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.087773 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.087773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048002
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= 0.876249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632963 17.223807
2 0.805993 21.932189
3 0.876249 23.843942
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 -108.013115187745171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3887 %
Double Excitation Contribution : 3.6113 %
||T1||/||T2|| : 5.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.687547 |
| 7 3 | 1 1 | 16 | | -0.687547 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079704 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196355
Printed all double excitations greater than 0.038007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9695 %
Double Excitation Contribution : 4.0305 %
||T1||/||T2|| : 4.8796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.215345 |
| 5 1 | 1 2 | 7 | | -0.262981 |
| 6 2 | 1 1 | 13 | | 0.644166 |
| 7 3 | 1 1 | 16 | | 0.644166 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077388 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2396 %
Double Excitation Contribution : 5.7604 %
||T1||/||T2|| : 4.0447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.212255 |
| 5 1 | 1 2 | 7 | | 0.908739 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.066435 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.062616 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.073496 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.087774 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.087774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048002
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= 0.805993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633115 17.227923
2 0.806191 21.937580
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= 0.806191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633114 17.227912
2 0.806191 21.937567
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.083173175481605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4020 %
Double Excitation Contribution : 3.5980 %
||T1||/||T2|| : 5.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.687592 |
| 7 3 | 1 1 | 16 | | -0.687592 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079383 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9866 %
Double Excitation Contribution : 4.0134 %
||T1||/||T2|| : 4.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.215552 |
| 5 1 | 1 2 | 7 | | -0.263354 |
| 6 2 | 1 1 | 13 | | 0.644115 |
| 7 3 | 1 1 | 16 | | 0.644115 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076993 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040067
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633459 17.237296
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633458 17.237279
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.255905580294510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4319 %
Double Excitation Contribution : 3.5681 %
||T1||/||T2|| : 5.1987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.687695 |
| 7 3 | 1 1 | 16 | | -0.687695 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078650 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037779
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.812012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5418011292 14.7431586925
2 0.5866017599 15.9622458663
3 0.8109227943 22.0663317214
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.347562815276021
@@ 5 2 -108.302762184613286
@@ 5 3 -108.078441150152045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.1313 % / 0.4059 %
||T1||/||T2|| : 13.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.688919 |
| 7 3 | 1 1 | 16 | | 0.688919 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003305 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003649 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003305 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003851 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003851 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003649 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004508 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004819 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004491 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004309 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003495 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004266 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005229 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008310 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005084 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008572 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012898 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010137 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003405 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002972 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007373 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004966 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004508 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004309 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005084 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008572 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.005029 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010137 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009124 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012898 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004819 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004491 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003495 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004266 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005229 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008310 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008880 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004401 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002972 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003405 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003034 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004984 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004411 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004984 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007373 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004966 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004411 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004849 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004553 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003964 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004527 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003107 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003312 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007915 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002934 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007915 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011205 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003043 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011205 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006414 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004592 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003312 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003204 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003051 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004641 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002989 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003999 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003245 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003677 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003340 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003559 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006931 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010123 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003080 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004222 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005319 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010047 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003759 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004986 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010123 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003080 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003306 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007722 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005320 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004849 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004553 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003964 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004527 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011205 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003107 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003312 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003312 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007915 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002934 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011205 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003043 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006414 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004592 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003204 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007915 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003051 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002989 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003999 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003677 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010123 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003080 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005319 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010047 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003759 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004986 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003340 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004222 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003559 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006931 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010123 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003080 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003245 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007722 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003306 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005320 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004309 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004309 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005029 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004401 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009124 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003034 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.002932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4358 %
Double Excitation Contribution (+/-): 0.1047 % / 0.4594 %
||T1||/||T2|| : 13.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.693299 |
| 7 3 | 1 1 | 16 | | 0.693299 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003390 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003644 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003390 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003393 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003393 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003644 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004682 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011720 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006934 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004995 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004427 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003816 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003957 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005110 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008146 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005327 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009555 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003024 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003211 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013043 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005774 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003322 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011548 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005372 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006662 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005338 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004682 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004427 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005327 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009555 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003211 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008046 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005774 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003740 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011720 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013043 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003710 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006934 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004995 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003816 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003957 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005110 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008146 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003891 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011548 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003334 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005372 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003024 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003322 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003710 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004743 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004126 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004743 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006662 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005338 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004126 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004981 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004637 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004033 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004472 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003196 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003299 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007935 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011427 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003103 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006166 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006276 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004805 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003111 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003507 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004210 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003113 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004745 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003053 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003915 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003024 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003574 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003510 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005398 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003605 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007085 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003557 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009897 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004514 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003869 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005579 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010874 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004039 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005209 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003116 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003122 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003987 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005234 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004981 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004637 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004033 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004472 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006166 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003196 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003299 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007935 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011427 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003103 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006276 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004805 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003111 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003507 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004210 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004745 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003113 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004514 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003053 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003915 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003574 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005398 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009897 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003116 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003987 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005579 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010874 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004039 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005209 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003510 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003869 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003605 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007085 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003024 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003557 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003122 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005234 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004619 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006837 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003226 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004994 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003228 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003557 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006733 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003395 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004619 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006837 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003226 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004994 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008046 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003228 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003334 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003740 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003557 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006733 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003891 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.003004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6500 %
Double Excitation Contribution (+/-): 0.2220 % / 1.1281 %
||T1||/||T2|| : 8.5482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.302412 |
| 5 1 | 1 2 | 7 | | 0.919288 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034835 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034835 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.027501 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.026127 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.027501 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.026127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023238
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= 0.810923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541802 14.743172
2 0.586603 15.962269
3 0.810922 22.066306
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.078442092283140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.1313 % / 0.4059 %
||T1||/||T2|| : 13.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.688918 |
| 7 3 | 1 1 | 16 | | 0.688918 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003305 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003649 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003305 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003851 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003851 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003649 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004508 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004819 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004491 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004309 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003495 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004266 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005229 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008310 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005084 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008572 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012898 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010137 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003405 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002972 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007373 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004966 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004508 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004309 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005084 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008572 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.005029 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010137 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009124 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012898 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004819 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004491 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003495 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004266 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005229 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008310 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008880 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004401 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002972 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003405 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003034 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004984 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004411 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004984 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007373 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004966 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004411 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004849 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004553 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003964 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004527 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003107 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003312 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007915 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002934 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007915 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011205 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003043 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011205 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006414 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004592 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003312 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003204 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003051 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004641 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002989 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003999 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003245 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003677 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003340 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003559 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006931 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010123 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003080 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004222 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005319 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010047 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003759 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004986 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010123 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003080 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003306 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007722 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005320 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004849 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004553 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003964 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004527 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011205 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003107 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003312 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003312 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007915 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002934 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011205 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003043 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006414 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004592 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003204 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007915 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003051 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002989 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003999 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003677 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010123 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003080 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005319 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010047 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003759 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004986 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003340 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004222 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003559 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006931 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010123 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003080 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003245 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007722 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003306 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005320 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004309 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004309 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005029 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004401 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009124 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003034 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.002932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4358 %
Double Excitation Contribution (+/-): 0.1047 % / 0.4594 %
||T1||/||T2|| : 13.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.693299 |
| 7 3 | 1 1 | 16 | | 0.693299 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003390 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003644 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003390 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003393 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003393 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003644 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004682 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011720 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006934 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004995 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004427 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003816 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003957 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005110 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008146 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005327 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009555 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003024 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003211 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013043 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005774 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003322 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011548 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005372 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006662 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005338 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004682 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004427 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005327 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009555 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003211 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008046 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005774 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003740 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011720 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013043 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003710 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006934 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004995 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003816 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003957 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005110 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008146 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003891 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011548 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003334 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005372 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003024 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003322 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003710 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004743 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004126 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004743 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006662 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005338 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004126 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004981 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004637 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004033 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004472 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003196 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003299 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007935 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011427 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003103 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006166 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006276 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004805 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003111 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003507 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004210 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003113 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004745 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003053 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003915 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003024 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003574 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003510 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005398 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003605 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007085 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003557 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009897 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004514 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003869 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005579 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010874 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004039 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005209 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003116 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003122 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003987 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005234 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004981 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004637 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004033 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004472 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006166 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003196 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003299 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007935 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011427 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003103 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006276 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004805 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003111 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003507 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004210 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004745 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003113 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004514 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003053 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003915 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003574 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005398 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009897 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003116 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003987 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005579 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010874 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004039 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005209 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003510 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003869 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003605 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007085 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003024 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003557 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003122 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005234 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004619 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006837 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003226 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004994 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003228 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003557 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006733 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003395 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004619 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006837 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003226 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004994 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008046 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003228 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003334 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003740 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003557 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006733 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003891 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.003004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6500 %
Double Excitation Contribution (+/-): 0.2220 % / 1.1281 %
||T1||/||T2|| : 8.5482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.302412 |
| 5 1 | 1 2 | 7 | | 0.919288 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034835 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034835 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.027501 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.026127 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.027501 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.026127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023238
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= 0.586603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541961 14.747515
2 0.586831 15.968477
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= 0.586831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541961 14.747513
2 0.586831 15.968473
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.302533336198792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4651 %
Double Excitation Contribution (+/-): 0.1308 % / 0.4041 %
||T1||/||T2|| : 13.6365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.688903 |
| 7 3 | 1 1 | 16 | | 0.688903 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003304 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003649 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003304 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003850 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003850 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003649 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004492 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004781 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004485 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004305 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003488 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004257 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005218 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008295 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005030 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008509 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012840 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010083 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003408 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002973 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007360 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004962 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004492 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004305 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005030 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008509 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004977 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010083 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009126 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012840 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004781 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004485 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003488 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004257 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005218 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008295 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008860 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004397 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002973 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003408 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003034 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004986 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004411 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004986 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007360 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004962 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004411 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004845 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004549 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003947 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004526 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003098 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003310 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007905 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002932 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007905 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011193 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003042 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011193 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006387 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004581 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003310 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003202 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004085 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003047 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004628 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002984 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004001 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003244 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003677 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003329 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003552 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006919 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010116 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003078 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004218 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005275 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009998 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003747 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004973 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010116 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003078 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003305 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007719 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005319 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004845 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004549 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003947 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004526 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011193 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003098 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003310 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003310 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007905 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002932 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011193 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003042 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006387 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004581 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003202 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004085 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007905 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004628 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003047 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002984 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004001 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003677 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010116 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003078 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005275 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009998 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003747 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004973 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003329 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004218 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003552 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006919 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010116 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003078 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003244 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007719 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003305 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005319 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004305 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004305 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.004977 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004397 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009126 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003034 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.002925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4381 %
Double Excitation Contribution (+/-): 0.1042 % / 0.4577 %
||T1||/||T2|| : 13.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.693305 |
| 7 3 | 1 1 | 16 | | 0.693305 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003390 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003645 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003390 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003389 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003389 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003645 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004669 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011728 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006901 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004989 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004423 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003808 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003947 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005103 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008134 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005275 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009498 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003018 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003211 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012981 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005719 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003324 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011534 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005370 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006645 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005336 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004669 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004423 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005275 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009498 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003211 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007990 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005719 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003728 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011728 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012981 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003711 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006901 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004989 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003808 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003947 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005103 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008134 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003884 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011534 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003333 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005370 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003018 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003324 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003711 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004745 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004125 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004745 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006645 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005336 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004125 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004976 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004633 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004015 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004471 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003185 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003296 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007924 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011414 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003102 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006159 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006254 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004796 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003104 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003505 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004209 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003110 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004733 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003049 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003916 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003022 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003573 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003498 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005396 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003599 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007072 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003554 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009886 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004509 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003867 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005531 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010826 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004030 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005198 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003117 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003123 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003986 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005232 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004976 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004633 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004015 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004471 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006159 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003185 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003296 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007924 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011414 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003102 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006254 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004796 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003104 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003505 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004209 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004733 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003110 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004509 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003049 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003916 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003573 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005396 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009886 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003117 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003986 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005531 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010826 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004030 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005198 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003498 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003867 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003599 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007072 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003022 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003554 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003123 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005232 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004616 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006829 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003224 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004983 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003217 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003554 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006726 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003388 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004616 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006829 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003224 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004983 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007990 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003217 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003333 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003728 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003554 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006726 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003884 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.002998
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541995 14.748439
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.347368759492639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4655 %
Double Excitation Contribution (+/-): 0.1306 % / 0.4039 %
||T1||/||T2|| : 13.6417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.688904 |
| 7 3 | 1 1 | 16 | | 0.688904 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003302 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003647 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003302 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003851 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003851 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003647 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004486 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004778 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004484 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004302 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003484 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004254 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005216 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008290 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005027 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008503 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012835 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010078 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003408 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002973 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007357 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004961 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004486 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004302 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005027 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008503 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004972 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010078 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009125 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012835 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004778 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004484 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003484 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004254 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005216 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008290 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008853 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004396 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002973 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003408 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003035 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004986 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004410 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004986 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007357 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004961 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004410 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004839 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004547 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003944 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004524 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003096 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003311 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007904 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002933 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007904 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011189 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003041 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011189 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006384 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004580 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003311 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003200 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004086 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003046 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004626 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002984 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004001 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003243 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003676 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003328 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003551 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006918 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010114 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003078 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004215 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005272 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009994 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003745 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004972 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010114 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003078 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003304 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007716 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005319 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004839 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004547 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003944 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004524 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011189 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003096 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003311 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003311 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007904 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002933 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011189 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003041 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006384 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004580 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003200 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007904 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004626 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003046 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002984 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004001 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003676 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010114 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003078 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005272 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009994 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003745 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004972 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003328 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004215 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003551 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006918 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010114 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003078 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003243 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007716 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003304 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005319 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004302 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004302 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.004972 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004396 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009125 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003035 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.002924
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.028912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5180061872 14.0956653825
2 1.0076627548 27.4198983760
3 1.0245318912 27.8789309256
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.371357757312538
@@ 6 2 -107.881701189654223
@@ 6 3 -107.864832053337096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1125 %
Double Excitation Contribution : 5.8875 %
||T1||/||T2|| : 3.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.959696 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147416 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.095529 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.048528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2089 %
Double Excitation Contribution : 6.7911 %
||T1||/||T2|| : 3.7047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.954132 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.102918 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.096215 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058498 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.056130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193089
Printed all double excitations greater than 0.052120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9424 %
Double Excitation Contribution : 6.0576 %
||T1||/||T2|| : 3.9381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.960007 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060224 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.050809 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.069406 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.057961 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.050540 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059984 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.089624 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.053154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049224
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= 1.024532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518006 14.095650
2 1.007663 27.419894
3 1.024537 27.879076
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.864826713154727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1125 %
Double Excitation Contribution : 5.8875 %
||T1||/||T2|| : 3.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.959696 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147415 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.095529 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.048528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2089 %
Double Excitation Contribution : 6.7911 %
||T1||/||T2|| : 3.7047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.954141 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.102919 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.096215 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058499 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.056130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193090
Printed all double excitations greater than 0.052119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9424 %
Double Excitation Contribution : 6.0576 %
||T1||/||T2|| : 3.9380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.960012 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060226 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.050807 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.069407 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.057961 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.050541 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059986 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.089625 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.053154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049224
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.007663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518012 14.095815
2 1.007672 27.420148
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.881692022068052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1181 %
Double Excitation Contribution : 5.8819 %
||T1||/||T2|| : 4.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.959727 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147334 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.095466 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2158 %
Double Excitation Contribution : 6.7842 %
||T1||/||T2|| : 3.7068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.954182 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.102850 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.096148 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081388 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058461 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.056104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193097
Printed all double excitations greater than 0.052093
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518120 14.098757
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518120 14.098757
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 -108.371244157865206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2526 %
Double Excitation Contribution : 5.7474 %
||T1||/||T2|| : 4.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.960441 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.145105 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093839 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.051819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194168
Printed all double excitations greater than 0.047948
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.016134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4565007152 12.4220163544
2 0.9855166793 26.8172730048
3 1.0126148647 27.5546521412
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.432863229256370
@@ 6 2 -107.903847265228791
@@ 6 3 -107.876749079750255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8094 %
Double Excitation Contribution (+/-): 0.2321 % / 0.9585 %
||T1||/||T2|| : 9.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.980479 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028643 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052252 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029031 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4196 %
Double Excitation Contribution (+/-): 0.2179 % / 1.3625 %
||T1||/||T2|| : 7.8916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.896143 |
| 5 2 | 1 1 | 7 | | -0.378275 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044484 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025247 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.045360 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.031777 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.025856 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.028495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9300 %
Double Excitation Contribution (+/-): 0.2718 % / 1.7982 %
||T1||/||T2|| : 6.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.377263 |
| 5 2 | 1 1 | 7 | | 0.910212 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.046005 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.034079 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.030830 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037935 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.029041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.028775
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456498 12.421955
2 0.985514 26.817189
3 1.012614 27.554628
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.876749955987322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8094 %
Double Excitation Contribution (+/-): 0.2321 % / 0.9585 %
||T1||/||T2|| : 9.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.980479 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028643 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052252 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029031 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4196 %
Double Excitation Contribution (+/-): 0.2179 % / 1.3625 %
||T1||/||T2|| : 7.8915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.896168 |
| 5 2 | 1 1 | 7 | | -0.378215 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044486 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025247 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.045361 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.031779 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.025857 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.028495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9300 %
Double Excitation Contribution (+/-): 0.2718 % / 1.7982 %
||T1||/||T2|| : 6.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.377196 |
| 5 2 | 1 1 | 7 | | 0.910240 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.046004 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.034080 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.030831 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037935 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.029042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.028775
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= 0.985514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456510 12.422275
2 0.985527 26.817545
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.903837266271253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8107 %
Double Excitation Contribution (+/-): 0.2318 % / 0.9575 %
||T1||/||T2|| : 9.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.980488 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028620 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052212 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022600 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029002 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4217 %
Double Excitation Contribution (+/-): 0.2175 % / 1.3609 %
||T1||/||T2|| : 7.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.896197 |
| 5 2 | 1 1 | 7 | | -0.378203 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044445 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025222 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.045321 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.031761 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.025844 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.028480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025126
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456713 12.427793
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456713 12.427795
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 -108.432650872278870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8347 %
Double Excitation Contribution (+/-): 0.2274 % / 0.9379 %
||T1||/||T2|| : 9.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.980635 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028211 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.051360 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022398 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028490 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021590
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.028912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5180061872 14.0956653825
2 1.0076627548 27.4198983760
3 1.0245318912 27.8789309256
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.371357757312538
@@ 7 2 -107.881701189654223
@@ 7 3 -107.864832053337096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1125 %
Double Excitation Contribution : 5.8875 %
||T1||/||T2|| : 3.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.959696 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.095529 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147416 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.048528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2089 %
Double Excitation Contribution : 6.7911 %
||T1||/||T2|| : 3.7047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.954132 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.096215 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.102918 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058498 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.056130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193089
Printed all double excitations greater than 0.052120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9424 %
Double Excitation Contribution : 6.0576 %
||T1||/||T2|| : 3.9381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.960007 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060224 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.050809 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.069406 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059984 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.050540 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.057961 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.089624 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.053154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049224
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= 1.024532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518006 14.095650
2 1.007663 27.419894
3 1.024537 27.879076
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.864826713154727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1125 %
Double Excitation Contribution : 5.8875 %
||T1||/||T2|| : 3.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.959696 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.095529 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147415 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.048528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2089 %
Double Excitation Contribution : 6.7911 %
||T1||/||T2|| : 3.7047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.954141 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.096215 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.102919 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058499 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.056130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193090
Printed all double excitations greater than 0.052119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9424 %
Double Excitation Contribution : 6.0576 %
||T1||/||T2|| : 3.9380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.960012 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060226 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.050807 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.069407 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059986 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.050541 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.057961 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.089625 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.053154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049224
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.007663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518012 14.095815
2 1.007672 27.420148
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.881692022068052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1181 %
Double Excitation Contribution : 5.8819 %
||T1||/||T2|| : 4.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.959727 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.095466 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147334 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2158 %
Double Excitation Contribution : 6.7842 %
||T1||/||T2|| : 3.7068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.954182 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.096148 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.102850 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081388 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058461 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.056104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193097
Printed all double excitations greater than 0.052093
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518120 14.098757
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518120 14.098757
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 -108.371244157865206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2526 %
Double Excitation Contribution : 5.7474 %
||T1||/||T2|| : 4.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.960441 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093839 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.145105 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.051819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194168
Printed all double excitations greater than 0.047948
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.016134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4565007152 12.4220163544
2 0.9855166793 26.8172730048
3 1.0126148647 27.5546521412
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.432863229256355
@@ 7 2 -107.903847265228791
@@ 7 3 -107.876749079750255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8094 %
Double Excitation Contribution (+/-): 0.2321 % / 0.9585 %
||T1||/||T2|| : 9.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.980479 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029031 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052252 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028643 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4196 %
Double Excitation Contribution (+/-): 0.2179 % / 1.3625 %
||T1||/||T2|| : 7.8916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.896143 |
| 5 3 | 1 1 | 8 | | -0.378275 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025247 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.045360 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044484 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.028495 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.031777 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.025856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9300 %
Double Excitation Contribution (+/-): 0.2718 % / 1.7982 %
||T1||/||T2|| : 6.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.377263 |
| 5 3 | 1 1 | 8 | | 0.910212 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.046005 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.034079 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037935 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.030830 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.029041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.028775
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456498 12.421955
2 0.985514 26.817189
3 1.012614 27.554628
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.876749955987322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8094 %
Double Excitation Contribution (+/-): 0.2321 % / 0.9585 %
||T1||/||T2|| : 9.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.980479 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029031 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052252 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028643 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4196 %
Double Excitation Contribution (+/-): 0.2179 % / 1.3625 %
||T1||/||T2|| : 7.8915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.896168 |
| 5 3 | 1 1 | 8 | | -0.378215 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025247 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.045361 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044486 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.028495 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.031779 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.025857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9300 %
Double Excitation Contribution (+/-): 0.2718 % / 1.7982 %
||T1||/||T2|| : 6.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.377196 |
| 5 3 | 1 1 | 8 | | 0.910240 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.046004 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.034080 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037935 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.030831 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.029042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.028775
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= 0.985514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456510 12.422275
2 0.985527 26.817545
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.903837266271253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8107 %
Double Excitation Contribution (+/-): 0.2318 % / 0.9575 %
||T1||/||T2|| : 9.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.980488 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029002 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052212 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028620 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022600 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4217 %
Double Excitation Contribution (+/-): 0.2175 % / 1.3609 %
||T1||/||T2|| : 7.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.896197 |
| 5 3 | 1 1 | 8 | | -0.378203 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025222 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.045321 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044445 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.028480 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.031761 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.025844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025126
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456713 12.427793
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456713 12.427795
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 -108.432650872278870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8347 %
Double Excitation Contribution (+/-): 0.2274 % / 0.9379 %
||T1||/||T2|| : 9.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.980635 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028490 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.051360 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028211 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022398 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021590
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.238756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6245549454 16.9950045796
2 0.6320487850 17.1989223274
3 1.1479977280 31.2386072483
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.264808999089524
@@ 8 2 -108.257315159516637
@@ 8 3 -107.741366216511182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9183 %
Double Excitation Contribution : 2.0817 %
||T1||/||T2|| : 6.8583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.691254 |
| 7 2 | 1 1 | 3 | | 0.691254 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006513 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006513 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006512 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006973 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006512 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006973 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013239 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.010031 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008148 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011963 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018795 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013532 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.012005 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008311 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009355 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010011 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010011 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.012005 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008311 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013239 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.010031 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018795 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008148 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011963 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013532 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009355 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007813 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009086 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007813 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009086 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009929 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009428 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008269 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008659 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022230 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005964 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005964 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015809 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022230 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012432 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009863 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008400 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015809 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008367 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005881 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006673 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006298 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010690 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005856 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008958 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008958 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010690 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020340 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006032 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020340 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006032 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005856 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011095 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009929 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009428 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008269 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008659 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005964 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015809 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015809 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022230 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022230 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012432 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009863 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005964 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008400 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005881 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008367 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006673 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006298 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010690 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005856 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010690 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008958 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008958 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020340 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006032 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005856 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020340 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006032 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011095 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.020423 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015132 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018612 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.010031 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006524 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.010006 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013532 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007882 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016063 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013366 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010240 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013239 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.022041 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016328 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.015075 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015962 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009495 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013239 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.020423 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.010031 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006524 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013532 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.015075 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009495 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.022041 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016328 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015132 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.010006 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007882 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016063 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010240 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018612 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015962 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.005771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3071 %
Double Excitation Contribution : 3.6929 %
||T1||/||T2|| : 5.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.687266 |
| 7 2 | 1 1 | 3 | | 0.687266 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081714 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0118 %
Double Excitation Contribution : 99.9882 %
||T1||/||T2|| : 0.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.007222 |
| 6 3 | 2 1 | 7 | | -0.002598 |
| 7 2 | 1 1 | 3 | | 0.007222 |
| 7 2 | 2 1 | 4 | | 0.002598 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.677493 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.677493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.002171
Printed all double excitations greater than 0.199988
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.147998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624710 16.999231
2 0.632302 17.205818
3 1.150379 31.303407
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= 1.150379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624707 16.999134
2 0.632296 17.205654
3 1.150319 31.301771
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.739045000276590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9218 %
Double Excitation Contribution : 2.0782 %
||T1||/||T2|| : 6.8643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.691267 |
| 7 2 | 1 1 | 3 | | 0.691267 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006508 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006508 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006510 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006974 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006510 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006974 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013230 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.010025 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008152 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011968 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018796 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013526 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011999 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008313 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009351 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010012 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010012 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011999 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008313 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013230 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.010025 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018796 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008152 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011968 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013526 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009351 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007813 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009088 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007813 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009088 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009919 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009424 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008250 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008656 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022217 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005963 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005963 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015801 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022217 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012410 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009856 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008400 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015801 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008352 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005879 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006658 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006294 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010688 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005855 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008953 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008953 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010688 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020332 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006031 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020332 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006031 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005855 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011094 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009919 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009424 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008250 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008656 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005963 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015801 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015801 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022217 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022217 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012410 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009856 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005963 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008400 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005879 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008352 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006658 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006294 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010688 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005855 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010688 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008953 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008953 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020332 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006031 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005855 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020332 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006031 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011094 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.020361 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015092 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018588 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.010025 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006525 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.010000 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013526 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007868 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016046 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013347 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010231 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013230 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.021979 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016335 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.015018 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015940 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009508 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013230 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.020361 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.010025 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006525 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013526 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.015018 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009508 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.021979 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016335 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015092 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.010000 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007868 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016046 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010231 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018588 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015940 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.005766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3302 %
Double Excitation Contribution : 3.6698 %
||T1||/||T2|| : 5.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.687344 |
| 7 2 | 1 1 | 3 | | 0.687344 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081148 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0117 %
Double Excitation Contribution : 99.9883 %
||T1||/||T2|| : 0.0108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.007092 |
| 6 3 | 2 1 | 7 | | -0.002848 |
| 7 2 | 1 1 | 3 | | 0.007092 |
| 7 2 | 2 1 | 4 | | 0.002848 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.677405 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.677405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.002162
Printed all double excitations greater than 0.199988
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625456 17.019534
2 0.633461 17.237342
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= 0.633461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625455 17.019498
2 0.633459 17.237285
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.255905344954257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9388 %
Double Excitation Contribution : 2.0612 %
||T1||/||T2|| : 6.8932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.691311 |
| 7 2 | 1 1 | 3 | | 0.691311 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006484 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006484 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006504 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006979 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006504 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006979 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013192 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.009983 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008178 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012001 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018798 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013494 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011978 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008326 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009342 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010014 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010014 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011978 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008326 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013192 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.009983 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018798 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008178 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012001 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013494 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009342 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007809 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009102 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007809 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009102 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009891 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009407 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008161 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008653 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022169 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005963 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005963 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015760 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022169 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012296 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009807 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008388 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015760 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008272 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005868 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006556 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006266 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010681 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005855 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008935 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008935 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010681 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020295 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006022 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020295 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006022 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005855 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011089 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009891 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009407 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008161 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008653 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005963 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015760 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015760 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022169 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022169 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012296 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009807 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005963 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008388 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005868 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008272 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006556 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006266 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010681 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005855 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010681 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008935 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008935 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020295 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006022 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005855 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020295 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006022 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011089 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.019986 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.014839 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018501 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.009983 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006525 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.009961 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013494 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007826 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015975 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013270 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010213 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013192 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.021651 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016373 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.014718 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015865 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009576 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013192 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.019986 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.009983 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006525 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013494 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.014718 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009576 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.021651 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016373 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.014839 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.009961 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007826 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015975 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010213 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018501 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015865 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.005743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4321 %
Double Excitation Contribution : 3.5679 %
||T1||/||T2|| : 5.1988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.687696 |
| 7 2 | 1 1 | 3 | | 0.687696 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078646 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037778
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.625455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625464 17.019745
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.263899801412791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9388 %
Double Excitation Contribution : 2.0612 %
||T1||/||T2|| : 6.8932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.691311 |
| 7 2 | 1 1 | 3 | | 0.691311 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006484 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006484 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006504 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006979 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006504 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006979 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013192 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.009983 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008178 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012001 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018798 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013494 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011978 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008326 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009342 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010014 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010014 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011978 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008326 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013192 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.009983 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018798 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008178 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012001 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013494 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009342 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007809 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009102 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007809 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009102 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009891 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009407 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008161 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008653 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022169 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005963 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005963 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015760 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022169 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012296 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009807 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008388 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015760 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008272 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005868 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006556 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006266 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010681 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005855 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008935 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008935 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010681 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020295 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006022 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020295 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006022 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005855 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011089 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009891 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009407 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008161 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008653 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005963 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015760 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015760 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022169 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022169 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012296 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009807 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005963 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008388 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005868 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008272 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006556 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006266 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010681 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005855 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010681 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008935 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008935 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020295 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006022 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005855 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020295 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006022 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011089 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.019986 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.014839 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018501 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.009983 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006525 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.009961 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013494 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007826 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015975 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013270 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010213 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013192 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.021651 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016373 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.014718 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015865 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009576 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013192 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.019986 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.009983 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006525 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013494 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.014718 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009576 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.021651 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016373 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.014839 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.009961 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007826 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015975 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010213 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018501 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015865 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.005743
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.060605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5863174656 15.9545098265
2 0.6154424329 16.7470404998
3 0.9869182638 26.8554120607
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.303046478856132
@@ 8 2 -108.273921511629169
@@ 8 3 -107.902445680669288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4330 %
Double Excitation Contribution (+/-): 0.1054 % / 0.4616 %
||T1||/||T2|| : 13.2426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693302 |
| 7 2 | 1 1 | 3 | | 0.693302 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003398 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003398 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003394 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003644 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003394 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003644 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004434 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005508 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004631 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007350 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003836 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005717 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004855 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003330 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004855 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003836 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004434 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008098 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004631 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003755 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007350 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005508 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003913 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005717 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004129 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004740 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004129 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004740 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004989 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004641 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004052 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004473 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011441 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003207 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003300 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006176 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003104 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006300 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004816 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003119 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003509 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007943 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004764 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003119 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003060 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003912 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003024 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003115 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003988 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004520 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003519 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005401 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003612 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007095 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003560 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003874 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005624 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010932 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004059 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005221 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009906 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003122 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005236 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003559 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004989 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004641 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004052 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004473 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003207 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007943 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006176 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003104 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011441 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006300 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004816 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003300 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003119 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003509 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003119 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004764 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003060 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003912 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005401 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003559 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004520 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005624 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010932 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004059 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005221 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003519 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003874 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003612 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007095 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009906 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003024 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003115 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003988 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003560 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003122 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005236 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005389 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009636 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006986 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009265 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004705 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003225 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005001 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003209 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005004 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006741 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003831 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003970 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005128 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008165 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006683 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005343 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004622 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006847 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011708 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005943 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007238 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005361 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004619 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004705 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004622 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006847 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005389 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009636 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003225 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005001 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003209 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006741 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008098 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007238 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003755 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004619 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011708 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005943 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006986 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005004 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003831 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003970 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005128 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008165 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005343 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003913 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009265 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003330 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005361 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.003012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9083 %
Double Excitation Contribution (+/-): 0.1342 % / 0.9575 %
||T1||/||T2|| : 9.5185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.694374 |
| 7 2 | 1 1 | 3 | | -0.694374 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041883 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3672 %
Double Excitation Contribution (+/-): 0.4965 % / 98.1363 %
||T1||/||T2|| : 0.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.081332 |
| 8 1 | 1 2 | 2 | | -0.083799 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.682760 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.682760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.023386
Printed all double excitations greater than 0.198628
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= 0.986918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586406 15.956926
2 0.615624 16.751991
3 0.988354 26.894494
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= 0.988354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586405 15.956893
2 0.615622 16.751932
3 0.988328 26.893763
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.901036318752602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4339 %
Double Excitation Contribution (+/-): 0.1052 % / 0.4610 %
||T1||/||T2|| : 13.2526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693305 |
| 7 2 | 1 1 | 3 | | 0.693305 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003396 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003396 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003393 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003644 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003393 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003644 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004431 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005509 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004629 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007349 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003837 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005714 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004855 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003331 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004855 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003837 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004431 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008080 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004629 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003750 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007349 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005509 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003907 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005714 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004128 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004741 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004128 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004741 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004985 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004639 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004046 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004472 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011436 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003203 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003300 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006172 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003104 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006293 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004814 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003117 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003508 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007941 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004760 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003118 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003058 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003912 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003024 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003115 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003987 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004517 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003516 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005400 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003610 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007092 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003559 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003872 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005608 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010917 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004054 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005218 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009903 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003122 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005235 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003558 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004985 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004639 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004046 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004472 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003203 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007941 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006172 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003104 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011436 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006293 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004814 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003300 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003117 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003508 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003118 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004760 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003058 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003912 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005400 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003558 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004517 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005608 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010917 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004054 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005218 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003516 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003872 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003610 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007092 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009903 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003024 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003115 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003987 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003559 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003122 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005235 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005372 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009617 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006976 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009256 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004697 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003225 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004999 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003210 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005002 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006739 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003825 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003964 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005124 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008159 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006675 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005341 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004621 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006844 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011687 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005945 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007220 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005354 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004622 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004697 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004621 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006844 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005372 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009617 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003225 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004999 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003210 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006739 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008080 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007220 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003750 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004622 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011687 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005945 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006976 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005002 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003825 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003964 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005124 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008159 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005341 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003907 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009256 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003331 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005354 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.003010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9133 %
Double Excitation Contribution (+/-): 0.1340 % / 0.9527 %
||T1||/||T2|| : 9.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.694389 |
| 7 2 | 1 1 | 3 | | -0.694389 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041663 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3731 %
Double Excitation Contribution (+/-): 0.4953 % / 98.1317 %
||T1||/||T2|| : 0.1180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.081548 |
| 8 1 | 1 2 | 2 | | -0.083935 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.682717 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.682717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.023436
Printed all double excitations greater than 0.198622
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= 0.615622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586802 15.967690
2 0.616426 16.773807
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= 0.616426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586801 15.967675
2 0.616425 16.773781
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.272938819840775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4378 %
Double Excitation Contribution (+/-): 0.1042 % / 0.4579 %
||T1||/||T2|| : 13.2998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693305 |
| 7 2 | 1 1 | 3 | | 0.693305 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003389 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003389 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003390 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003645 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003390 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003645 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004425 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005516 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004622 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007347 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003841 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005701 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004854 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003333 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004854 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003841 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004425 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007994 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004622 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003729 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007347 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005516 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003887 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005701 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004126 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004744 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004126 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004744 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004978 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004633 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004017 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004471 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011416 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003186 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003296 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006161 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003102 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006256 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004798 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003105 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003505 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004209 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007925 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004735 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003110 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003049 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003916 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003022 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003117 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003987 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004510 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003499 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005396 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003600 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007073 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003554 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003868 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005534 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010832 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004032 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005200 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009887 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003123 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005232 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003555 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004978 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004633 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004017 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004471 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003186 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007925 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006161 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003102 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011416 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006256 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004798 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003296 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003105 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003505 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004209 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003110 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004735 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003049 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003916 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005396 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003555 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004510 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005534 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010832 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004032 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005200 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003499 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003868 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003600 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007073 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009887 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003022 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003117 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003987 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003554 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003123 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005232 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005281 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009507 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006907 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009224 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004671 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003224 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004984 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003211 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004990 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006727 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003809 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003948 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005105 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008135 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006647 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005337 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004617 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006830 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011582 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005957 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007130 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005333 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004635 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004671 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004617 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006830 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005281 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009507 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003224 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004984 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003211 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006727 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007994 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007130 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003729 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004635 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011582 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005957 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006907 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004990 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003809 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003948 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005105 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008135 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005337 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003887 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009224 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003333 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005333 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.002999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9351 %
Double Excitation Contribution (+/-): 0.1327 % / 0.9322 %
||T1||/||T2|| : 9.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.694456 |
| 7 2 | 1 1 | 3 | | -0.694456 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040725 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020639
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586822 15.968234
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.302542113447032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4378 %
Double Excitation Contribution (+/-): 0.1042 % / 0.4579 %
||T1||/||T2|| : 13.2998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693305 |
| 7 2 | 1 1 | 3 | | 0.693305 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003389 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003389 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003390 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003645 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003390 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003645 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004425 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005516 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004622 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007347 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003841 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005701 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004854 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003333 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004854 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003841 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004425 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007994 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004622 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003729 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007347 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005516 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003887 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005701 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004126 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004744 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004126 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004744 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004978 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004633 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004017 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004471 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011416 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003186 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003296 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006161 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003102 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006256 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004798 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003105 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003505 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004209 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007925 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004735 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003110 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003049 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003916 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003022 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003117 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003987 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004510 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003499 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005396 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003600 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007073 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003554 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003868 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005534 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010832 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004032 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005200 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009887 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003123 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005232 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003555 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004978 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004633 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004017 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004471 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003186 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007925 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006161 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003102 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011416 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006256 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004798 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003296 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003105 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003505 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004209 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003110 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004735 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003049 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003916 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005396 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003555 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004510 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005534 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010832 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004032 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005200 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003499 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003868 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003600 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007073 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009887 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003022 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003117 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003987 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003554 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003123 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005232 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005281 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009507 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006907 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009224 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004671 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003224 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004984 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003211 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004990 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006727 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003809 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003948 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005105 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008135 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006647 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005337 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004617 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006830 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011582 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005957 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007130 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005333 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004635 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004671 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004617 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006830 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005281 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009507 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003224 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004984 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003211 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006727 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007994 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007130 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003729 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004635 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011582 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005957 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006907 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004990 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003809 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003948 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005105 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008135 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005337 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003887 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009224 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003333 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005333 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.002999
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6210731266
Total MP2 energy: -108.8693906004
Total CC2 energy: -108.8707122391
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9353754 | 25.45286 | 205291.164 | 96.91 |
| ^1Ag | 2 | 0.9825502 | 26.73655 | 215644.831 | 95.71 |
| ^1Ag | 3 | 1.0993920 | 29.91598 | 241288.657 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8441404 | 22.97023 | 185267.400 | 99.50 |
| ^3Ag | 2 | 0.9595168 | 26.10978 | 210589.602 | 98.73 |
| ^3Ag | 3 | 1.0139909 | 27.59210 | 222545.284 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6170118 | 16.78975 | 135418.446 | 96.14 |
| ^1B3u | 2 | 0.9691100 | 26.37082 | 212695.054 | 96.86 |
| ^1B3u | 3 | 1.1170081 | 30.39534 | 245154.935 | 97.87 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5087368 | 13.84343 | 111654.829 | 99.16 |
| ^3B3u | 2 | 0.9415793 | 25.62168 | 206652.773 | 99.08 |
| ^3B3u | 3 | 1.0862181 | 29.55750 | 238397.308 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6170118 | 16.78975 | 135418.446 | 96.14 |
| ^1B2u | 2 | 0.9691100 | 26.37082 | 212695.054 | 96.86 |
| ^1B2u | 3 | 1.1170081 | 30.39534 | 245154.935 | 97.87 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5087368 | 13.84343 | 111654.829 | 99.16 |
| ^3B2u | 2 | 0.9415793 | 25.62168 | 206652.773 | 99.08 |
| ^3B2u | 3 | 1.0862181 | 29.55750 | 238397.308 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1002043 | 29.93808 | 241466.920 | 98.01 |
| ^1B1g | 2 | 1.1034184 | 30.02554 | 242172.338 | 98.15 |
| ^1B1g | 3 | 1.7896988 | 48.70018 | 392793.470 | 88.38 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0758076 | 29.27421 | 236112.466 | 99.49 |
| ^3B1g | 2 | 1.1043908 | 30.05200 | 242385.761 | 99.42 |
| ^3B1g | 3 | 1.7825312 | 48.50514 | 391220.369 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6436235 | 17.51389 | 141259.028 | 98.23 |
| ^1B1u | 2 | 0.8168945 | 22.22883 | 179287.618 | 97.73 |
| ^1B1u | 3 | 0.8801509 | 23.95012 | 193170.795 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5485826 | 14.92769 | 120399.959 | 99.62 |
| ^3B1u | 2 | 0.5916926 | 16.10077 | 129861.511 | 99.59 |
| ^3B1u | 3 | 0.8154108 | 22.18846 | 178961.988 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5220415 | 14.20547 | 114574.870 | 96.72 |
| ^1B2g | 2 | 1.0138589 | 27.58850 | 222516.298 | 96.67 |
| ^1B2g | 3 | 1.0393489 | 28.28212 | 228110.724 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4591269 | 12.49348 | 100766.713 | 99.21 |
| ^3B2g | 2 | 0.9921750 | 26.99846 | 217757.251 | 99.11 |
| ^3B2g | 3 | 1.0268749 | 27.94269 | 225372.998 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5220415 | 14.20547 | 114574.870 | 96.72 |
| ^1B3g | 2 | 1.0138589 | 27.58850 | 222516.298 | 96.67 |
| ^1B3g | 3 | 1.0393489 | 28.28212 | 228110.724 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4591269 | 12.49348 | 100766.713 | 99.21 |
| ^3B3g | 2 | 0.9921750 | 26.99846 | 217757.251 | 99.11 |
| ^3B3g | 3 | 1.0268749 | 27.94269 | 225372.998 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6302582 | 17.15020 | 138325.678 | 98.58 |
| ^1Au | 2 | 0.6436236 | 17.51389 | 141259.061 | 98.23 |
| ^1Au | 3 | 1.4101262 | 38.37149 | 309486.936 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5916936 | 16.10080 | 129861.744 | 99.59 |
| ^3Au | 2 | 0.6281584 | 17.09306 | 137864.831 | 99.45 |
| ^3Au | 3 | 1.3866647 | 37.73307 | 304337.719 | 98.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.9353368611
2 ^1Ag -107.8881620857
3 ^1Ag -107.7713202156
1 ^3Ag -108.0265718451
2 ^3Ag -107.9111954030
3 ^3Ag -107.8567213064
1 ^1B3u -108.2537003935
2 ^1B3u -107.9016022570
3 ^1B3u -107.7537041577
1 ^3B3u -108.3619754023
2 ^3B3u -107.9291329177
3 ^3B3u -107.7844941693
1 ^1B2u -108.2537003935
2 ^1B2u -107.9016022570
3 ^1B2u -107.7537041577
1 ^3B2u -108.3619754023
2 ^3B2u -107.9291329177
3 ^3B2u -107.7844941693
1 ^1B1g -107.7705079875
2 ^1B1g -107.7672938667
3 ^1B1g -107.0810134871
1 ^3B1g -107.7949046756
2 ^3B1g -107.7663214414
3 ^3B1g -107.0881810616
1 ^1B1u -108.2270887424
2 ^1B1u -108.0538177370
3 ^1B1u -107.9905613294
1 ^3B1u -108.3221296579
2 ^3B1u -108.2790196539
3 ^3B1u -108.0553014150
1 ^1B2g -108.3486707148
2 ^1B2g -107.8568533782
3 ^1B2g -107.8313632979
1 ^3B2g -108.4115853099
2 ^3B2g -107.8785371901
3 ^3B2g -107.8438372925
1 ^1B3g -108.3486707148
2 ^1B3g -107.8568533782
3 ^1B3g -107.8313632979
1 ^3B3g -108.4115853099
2 ^3B3g -107.8785371901
3 ^3B3g -107.8438372925
1 ^1Au -108.2404540711
2 ^1Au -108.2270885926
3 ^1Au -107.4605859914
1 ^3Au -108.2790185897
2 ^3Au -108.2425538440
3 ^3Au -107.4840475503
Total SCF energy: -108.6210731266
Total RSTAR energy: -108.8707122391
Total CCSD energy: -108.8828421414
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9276865 | 25.24363 | 203603.644 | 94.65 |
| ^1Ag | 2 | 0.9809909 | 26.69412 | 215302.615 | 93.91 |
| ^1Ag | 3 | 1.0786365 | 29.35119 | 236733.340 | 49.87 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8407035 | 22.87671 | 184513.091 | 99.20 |
| ^3Ag | 2 | 0.9573829 | 26.05171 | 210121.247 | 98.56 |
| ^3Ag | 3 | 1.0145830 | 27.60821 | 222675.235 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6071332 | 16.52094 | 133250.342 | 93.10 |
| ^1B3u | 2 | 0.9619290 | 26.17542 | 211119.014 | 95.00 |
| ^1B3u | 3 | 1.1077929 | 30.14458 | 243132.445 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5051078 | 13.74468 | 110858.344 | 98.83 |
| ^3B3u | 2 | 0.9348660 | 25.43900 | 205179.368 | 98.67 |
| ^3B3u | 3 | 1.0779823 | 29.33339 | 236589.770 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6071332 | 16.52094 | 133250.342 | 93.10 |
| ^1B2u | 2 | 0.9619290 | 26.17542 | 211119.014 | 95.00 |
| ^1B2u | 3 | 1.1077929 | 30.14458 | 243132.445 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5051078 | 13.74468 | 110858.344 | 98.83 |
| ^3B2u | 2 | 0.9348660 | 25.43900 | 205179.368 | 98.67 |
| ^3B2u | 3 | 1.0779823 | 29.33339 | 236589.770 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0527776 | 28.64754 | 231057.973 | 0.48 |
| ^1B1g | 2 | 1.0862015 | 29.55705 | 238393.682 | 95.94 |
| ^1B1g | 3 | 1.0893124 | 29.64170 | 239076.442 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0238809 | 27.86122 | 224715.874 | 0.03 |
| ^3B1g | 2 | 1.0638260 | 28.94818 | 233482.809 | 99.01 |
| ^3B1g | 3 | 1.0897367 | 29.65324 | 239169.553 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6368374 | 17.32923 | 139769.656 | 96.88 |
| ^1B1u | 2 | 0.8143872 | 22.16060 | 178737.324 | 96.56 |
| ^1B1u | 3 | 0.8785045 | 23.90532 | 192809.446 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5423477 | 14.75803 | 119031.565 | 99.50 |
| ^3B1u | 2 | 0.5879711 | 15.99951 | 129044.742 | 99.47 |
| ^3B1u | 3 | 0.8120120 | 22.09597 | 178216.028 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5181544 | 14.09970 | 113721.756 | 95.07 |
| ^1B2g | 2 | 1.0077717 | 27.42286 | 221180.325 | 94.53 |
| ^1B2g | 3 | 1.0289120 | 27.99812 | 225820.069 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4569041 | 12.43299 | 100278.859 | 98.98 |
| ^3B2g | 2 | 0.9859635 | 26.82943 | 216393.974 | 98.68 |
| ^3B2g | 3 | 1.0161336 | 27.65040 | 223015.552 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5181544 | 14.09970 | 113721.756 | 95.07 |
| ^1B3g | 2 | 1.0077717 | 27.42286 | 221180.325 | 94.53 |
| ^1B3g | 3 | 1.0289120 | 27.99812 | 225820.069 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4569041 | 12.43299 | 100278.859 | 98.98 |
| ^3B3g | 2 | 0.9859635 | 26.82943 | 216393.974 | 98.68 |
| ^3B3g | 3 | 1.0161336 | 27.65040 | 223015.552 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6275925 | 17.07766 | 137740.624 | 98.05 |
| ^1Au | 2 | 0.6368374 | 17.32923 | 139769.647 | 96.88 |
| ^1Au | 3 | 1.2387558 | 33.70826 | 271875.461 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5879691 | 15.99945 | 129044.296 | 99.47 |
| ^3Au | 2 | 0.6199690 | 16.87022 | 136067.475 | 99.08 |
| ^3Au | 3 | 1.0606050 | 28.86053 | 232775.899 | 1.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.9551556728
2 ^1Ag -107.9018512393
3 ^1Ag -107.8042056697
1 ^3Ag -108.0421386337
2 ^3Ag -107.9254592891
3 ^3Ag -107.8682591074
1 ^1B3u -108.2757089046
2 ^1B3u -107.9209131250
3 ^1B3u -107.7750491999
1 ^3B3u -108.3777343574
2 ^3B3u -107.9479761439
3 ^3B3u -107.8048598206
1 ^1B2u -108.2757089046
2 ^1B2u -107.9209131250
3 ^1B2u -107.7750491999
1 ^3B2u -108.3777343574
2 ^3B2u -107.9479761439
3 ^3B2u -107.8048598206
1 ^1B1g -107.8300645453
2 ^1B1g -107.7966405920
3 ^1B1g -107.7935297089
1 ^3B1g -107.8589612727
2 ^3B1g -107.8190161763
3 ^3B1g -107.7931054665
1 ^1B1u -108.2460047240
2 ^1B1u -108.0684549640
3 ^1B1u -108.0043376587
1 ^3B1u -108.3404944189
2 ^3B1u -108.2948710308
3 ^3B1u -108.0708301639
1 ^1B2g -108.3646876920
2 ^1B2g -107.8750704215
3 ^1B2g -107.8539301903
1 ^3B2g -108.4259380362
2 ^3B2g -107.8968786403
3 ^3B2g -107.8667085122
1 ^1B3g -108.3646876920
2 ^1B3g -107.8750704215
3 ^1B3g -107.8539301903
1 ^3B3g -108.4259380362
2 ^3B3g -107.8968786403
3 ^3B3g -107.8667085122
1 ^1Au -108.2552496746
2 ^1Au -108.2460047658
3 ^1Au -107.6440863828
1 ^3Au -108.2948730607
2 ^3Au -108.2628731029
3 ^3Au -107.8222370976
Total SCF energy: -108.6210731266
Total RSTAR energy: -108.8828421414
Total CC3 energy: -108.8893639445
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9263043 | 25.20602 | 203300.299 | 92.70 |
| ^1Ag | 2 | 0.9790873 | 26.64232 | 214884.813 | 88.51 |
| ^1Ag | 3 | 1.0123450 | 27.54731 | 222184.041 | 20.79 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8402223 | 22.86361 | 184407.470 | 99.08 |
| ^3Ag | 2 | 0.9580109 | 26.06880 | 210259.083 | 98.26 |
| ^3Ag | 3 | 1.0131772 | 27.56996 | 222366.699 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6061048 | 16.49295 | 133024.636 | 91.61 |
| ^1B3u | 2 | 0.9612291 | 26.15637 | 210965.392 | 93.79 |
| ^1B3u | 3 | 1.1026374 | 30.00429 | 242000.934 | 94.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5055027 | 13.75543 | 110945.009 | 98.64 |
| ^3B3u | 2 | 0.9346954 | 25.43436 | 205141.931 | 98.38 |
| ^3B3u | 3 | 1.0646098 | 28.96951 | 233654.838 | 6.79 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6061048 | 16.49295 | 133024.636 | 91.61 |
| ^1B2u | 2 | 0.9612291 | 26.15637 | 210965.392 | 93.79 |
| ^1B2u | 3 | 1.1026374 | 30.00429 | 242000.934 | 94.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5055027 | 13.75543 | 110945.009 | 98.64 |
| ^3B2u | 2 | 0.9346954 | 25.43436 | 205141.931 | 98.38 |
| ^3B2u | 3 | 1.0646098 | 28.96951 | 233654.838 | 6.79 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9763531 | 26.56792 | 214284.735 | 0.35 |
| ^1B1g | 2 | 1.0829224 | 29.46782 | 237673.992 | 95.39 |
| ^1B1g | 3 | 1.0859319 | 29.54971 | 238334.498 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9460236 | 25.74261 | 207628.172 | 0.01 |
| ^3B1g | 2 | 1.0607488 | 28.86444 | 232807.460 | 98.83 |
| ^3B1g | 3 | 1.0863497 | 29.56108 | 238426.208 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6334584 | 17.23728 | 139028.040 | 96.43 |
| ^1B1u | 2 | 0.8061908 | 21.93757 | 176938.420 | 95.99 |
| ^1B1u | 3 | 0.8762488 | 23.84394 | 192314.371 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5419952 | 14.74844 | 118954.192 | 99.47 |
| ^3B1u | 2 | 0.5868306 | 15.96847 | 128794.430 | 99.44 |
| ^3B1u | 3 | 0.8109219 | 22.06631 | 177976.773 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5181198 | 14.09876 | 113714.148 | 94.25 |
| ^1B2g | 2 | 1.0076719 | 27.42015 | 221158.422 | 93.22 |
| ^1B2g | 3 | 1.0245372 | 27.87908 | 224859.929 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4567131 | 12.42779 | 100236.932 | 98.83 |
| ^3B2g | 2 | 0.9855267 | 26.81755 | 216298.102 | 98.42 |
| ^3B2g | 3 | 1.0126140 | 27.55463 | 222243.080 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5181198 | 14.09876 | 113714.148 | 94.25 |
| ^1B3g | 2 | 1.0076719 | 27.42015 | 221158.422 | 93.22 |
| ^1B3g | 3 | 1.0245372 | 27.87908 | 224859.929 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4567131 | 12.42779 | 100236.932 | 98.83 |
| ^3B3g | 2 | 0.9855267 | 26.81755 | 216298.102 | 98.42 |
| ^3B3g | 3 | 1.0126140 | 27.55463 | 222243.080 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6254641 | 17.01975 | 137273.511 | 97.94 |
| ^1Au | 2 | 0.6334586 | 17.23729 | 139028.091 | 96.43 |
| ^1Au | 3 | 1.1503189 | 31.30177 | 252465.824 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5868218 | 15.96823 | 128792.504 | 99.44 |
| ^3Au | 2 | 0.6164251 | 16.77378 | 135289.676 | 98.94 |
| ^3Au | 3 | 0.9883276 | 26.89376 | 216912.839 | 1.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.9630596187
2 ^1Ag -107.9102766867
3 ^1Ag -107.8770189546
1 ^3Ag -108.0491416794
2 ^3Ag -107.9313530630
3 ^3Ag -107.8761867073
1 ^1B3u -108.2832590988
2 ^1B3u -107.9281348842
3 ^1B3u -107.7867265480
1 ^3B3u -108.3838612832
2 ^3B3u -107.9546685217
3 ^3B3u -107.8247541585
1 ^1B2u -108.2832590988
2 ^1B2u -107.9281348842
3 ^1B2u -107.7867265480
1 ^3B2u -108.3838612832
2 ^3B2u -107.9546685217
3 ^3B2u -107.8247541585
1 ^1B1g -107.9130108454
2 ^1B1g -107.8064415461
3 ^1B1g -107.8034320590
1 ^3B1g -107.9433403764
2 ^3B1g -107.8286150987
3 ^3B1g -107.8030141983
1 ^1B1u -108.2559055803
2 ^1B1u -108.0831731755
3 ^1B1u -108.0131151877
1 ^3B1u -108.3473687595
2 ^3B1u -108.3025333362
3 ^3B1u -108.0784420923
1 ^1B2g -108.3712441579
2 ^1B2g -107.8816920221
3 ^1B2g -107.8648267132
1 ^3B2g -108.4326508723
2 ^3B2g -107.9038372663
3 ^3B2g -107.8767499560
1 ^1B3g -108.3712441579
2 ^1B3g -107.8816920221
3 ^1B3g -107.8648267132
1 ^3B3g -108.4326508723
2 ^3B3g -107.9038372663
3 ^3B3g -107.8767499560
1 ^1Au -108.2638998014
2 ^1Au -108.2559053450
3 ^1Au -107.7390450003
1 ^3Au -108.3025421134
2 ^3Au -108.2729388198
3 ^3Au -107.9010363188
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1030.035 190.041
Date and time (Linux) : Wed Oct 9 09:08:46 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 10 seconds
Total wall time used in DALTON: 3 minutes 10 seconds
Date and time (Linux) : Wed Oct 9 09:08:46 2019
Host name : nazare077.cluster
Reference in New Issue View Git Blame Copy Permalink