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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:07:31 2019
Host name : nazare020.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 1.900
*******************************************************************
*********** 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 0.95000000 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 0.9500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.077874 0.000000 1.000000 0.000000
IC 7.077874 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 71402.65 MHz ( 2.381736 cm-1)
@ Nuclear repulsion energy : 25.789473684211 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.04 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
-15.723382 -1.394222 -0.453891
Huckel EHT eigenvalues for symmetry : 2
-0.667020
Huckel EHT eigenvalues for symmetry : 3
-0.667020
Huckel EHT eigenvalues for symmetry : 5
-15.705435 -0.804733 -0.195938
Huckel EHT eigenvalues for symmetry : 6
-0.350380
Huckel EHT eigenvalues for symmetry : 7
-0.350380
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:07:31 2019
Host name : nazare020.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 -108.535106424 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006056
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.921083552 4.94D-01 -3.86D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990024
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.933310145 9.75D-02 -1.22D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.996221
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.934025310 1.68D-02 -7.15D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995763
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.934048038 1.48D-03 -2.27D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995865
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.934048210 1.06D-04 -1.72D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995860
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.934048211 1.19D-05 -6.43D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995861
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.934048211 1.39D-06 -1.46D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995861
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.934048211 3.04D-07 -2.56D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.934048210780 3.04D-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 -15.65915438 -1.54043959 -0.63374742 0.77736563 0.88538805
1.72924840 2.85983542 3.87265057
2 B3u -0.65130150 0.84232558 1.98666836
3 B2u -0.65130150 0.84232558 1.98666836
4 B1g 1.72924840
5 B1u -15.65288015 -0.74344514 0.61462839 1.23890857 1.71808840
2.36622803 3.57100464 4.32085940
6 B2g 0.22701723 1.07528583 3.10169225
7 B3g 0.22701723 1.07528583 3.10169225
8 Au 2.36622803
E(LUMO) : 0.22701723 au (symmetry 6)
- E(HOMO) : -0.63374742 au (symmetry 1)
------------------------------------------
gap : 0.86076465 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.934048210780
@ Nuclear repulsion: 25.789473684211
@ Electronic energy: -134.723521894991
@ Final gradient norm: 0.000000303810
Date and time (Linux) : Wed Oct 9 09:07:31 2019
Host name : nazare020.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 0.7069 -0.0198 -0.0085 0.2395 -0.3388 -0.0000 0.3483
2 N :s 0.0039 0.6556 0.1962 0.9021 -1.4663 -0.0000 0.7677
3 N :s -0.0001 -0.2119 0.2427 -0.8133 1.9592 0.0000 -1.0436
4 N :pz -0.0027 -0.3528 0.6665 -0.5071 -0.5677 -0.0000 -0.4357
5 N :pz 0.0017 0.1330 -0.1063 1.2084 0.6210 -0.0000 0.8425
6 N :dxx -0.0010 -0.0072 0.0042 0.0338 -0.1023 -0.3189 0.4149
7 N :dyy -0.0010 -0.0072 0.0042 0.0338 -0.1023 0.3189 0.4149
8 N :dzz -0.0003 0.0197 -0.0183 0.0749 -0.1273 0.0000 -0.3380
Orbital 8
1 N :s 0.4327
2 N :s 2.8271
3 N :s -0.8576
4 N :pz -0.1886
5 N :pz 0.1962
6 N :dxx -0.4366
7 N :dyy -0.4366
8 N :dzz -0.7163
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6414 -0.9017 0.4897
2 N :px -0.0618 1.0339 -0.3171
3 N :dxz -0.0497 0.1030 0.6002
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6414 -0.9017 0.4897
2 N :py -0.0618 1.0339 -0.3171
3 N :dyz -0.0497 0.1030 0.6002
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6379
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7084 -0.0013 0.0150 0.3690 -0.6017 0.0000 0.4651
2 N :s 0.0056 0.6225 -0.3405 1.1509 -2.5560 0.0000 1.8803
3 N :s -0.0027 0.0678 -4.8705 -4.6724 9.0911 -0.0000 1.8469
4 N :pz -0.0040 0.3444 -0.0081 0.8911 0.4449 -0.0000 -2.0519
5 N :pz 0.0022 -0.0339 3.0198 0.8295 -3.4244 0.0000 -0.4849
6 N :dxx -0.0008 0.0030 0.0097 0.0253 -0.1800 0.4026 -0.3065
7 N :dyy -0.0008 0.0030 0.0097 0.0253 -0.1800 -0.4026 -0.3065
8 N :dzz 0.0003 -0.0088 -0.0508 0.2234 0.1162 0.0000 0.7221
Orbital 8
1 N :s -0.2509
2 N :s 0.6551
3 N :s 4.5698
4 N :pz 0.7462
5 N :pz -1.8705
6 N :dxx -0.6492
7 N :dyy -0.6492
8 N :dzz -0.7219
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6110 1.0891 -0.5962
2 N :px 0.4877 -1.7241 -0.2486
3 N :dxz 0.0118 0.1100 1.2119
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6110 1.0891 -0.5962
2 N :py 0.4877 -1.7241 -0.2486
3 N :dyz 0.0118 0.1100 1.2119
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.8052
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:07:31 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6592
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6529
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.2191245079511219
Iter. 1: Coupled cluster CC2 energy : -109.2190465189741531
Iter. 2: Coupled cluster CC2 energy : -109.2220047199032109
Iter. 3: Coupled cluster CC2 energy : -109.2223240520568481
Iter. 4: Coupled cluster CC2 energy : -109.2223119488400442
Iter. 5: Coupled cluster CC2 energy : -109.2223126549489081
Iter. 6: Coupled cluster CC2 energy : -109.2223127608144608
Iter. 7: Coupled cluster CC2 energy : -109.2223127535773557
CC2 energy converged to within 0.10D-07 is -109.222312753577
Final 2-norm of the CC vector function: 2.38952467D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9340482108
Total MP2 energy: -109.2191245080
Total CC2 energy: -109.2223127536
+--------------------------------------------+
! 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 0.9544426727 25.9717062725
2 0.9938835568 27.0449473242
3 1.0768521943 29.3026387962
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.267870080903137
@@ 1 2 -108.228429196771089
@@ 1 3 -108.145460559287756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9377 %
Double Excitation Contribution : 5.0623 %
||T1||/||T2|| : 4.3306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.932070 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | 0.048219 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.103052 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.103068 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7177 %
Double Excitation Contribution : 4.2823 %
||T1||/||T2|| : 4.7278
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 | | 0.936265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.045966 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.054418 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.054417 |
| 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | 0.045147 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.093545 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.093546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9334 %
Double Excitation Contribution : 5.0666 %
||T1||/||T2|| : 4.3286
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 | | -0.892629 |
| 2 2 | 1 1 | 11 | | 0.259217 |
| 3 3 | 1 1 | 13 | | 0.259289 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.046094 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.046091 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | -0.090563 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | -0.090563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194868
Printed all double excitations greater than 0.045018
--------------------------
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 0.8794846176 23.9319938371
2 0.9635681020 26.2200218355
3 1.0056610070 27.3654280474
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.342828135948267
@@ 1 2 -108.258744651594341
@@ 1 3 -108.216651746541672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2623 %
Double Excitation Contribution (+/-): 0.2090 % / 0.5287 %
||T1||/||T2|| : 11.5998
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 | | 0.402863 |
| 1 1 | 2 2 | 7 | | 0.319652 |
| 5 5 | 1 1 | 15 | | 0.835515 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.018916 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029728 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.018915 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7284 %
Double Excitation Contribution (+/-): 0.4259 % / 0.8457 %
||T1||/||T2|| : 8.8114
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 | | 0.845342 |
| 1 1 | 2 2 | 7 | | -0.353573 |
| 2 2 | 1 1 | 11 | | -0.219333 |
| 3 3 | 1 1 | 13 | | -0.219334 |
| 5 5 | 1 1 | 15 | | -0.205743 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.032890 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.032889 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.041159 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.041159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7746 %
Double Excitation Contribution (+/-): 0.8354 % / 1.3900 %
||T1||/||T2|| : 6.6284
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 | | -0.326028 |
| 1 1 | 2 2 | 7 | | -0.643109 |
| 2 2 | 1 1 | 11 | | -0.340572 |
| 3 3 | 1 1 | 13 | | -0.340575 |
| 5 5 | 1 1 | 15 | | 0.463094 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.041591 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.048671 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.041591 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.048672 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.039208 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.039209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029836
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5610702692 15.2674986632
2 1.0039571063 27.3190625503
3 1.0726364902 29.1879236536
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.661242484407111
@@ 2 2 -108.218355647260395
@@ 2 3 -108.149676263335564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3574 %
Double Excitation Contribution : 5.6426 %
||T1||/||T2|| : 4.0893
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 | | 0.962944 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.051077 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.138662 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.109841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194275
Printed all double excitations greater than 0.047509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6968 %
Double Excitation Contribution : 4.3032 %
||T1||/||T2|| : 4.7158
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 | | 0.974960 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.049871 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.061592 |
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.046459 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.083754 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.084457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0995 %
Double Excitation Contribution : 1.9005 %
||T1||/||T2|| : 7.1846
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 | | 0.979360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.035587 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.028734 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.051430 |
| 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.027743 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.035592 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.033923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027571
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4547044429 12.3731372967
2 0.9789764848 26.6393052614
3 1.0327928770 28.1037237860
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.767608310713470
@@ 2 2 -108.243336268741956
@@ 2 3 -108.189519876552495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8193 %
Double Excitation Contribution (+/-): 0.3057 % / 0.8750 %
||T1||/||T2|| : 9.1486
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 | | 0.983799 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.024229 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036005 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.036041 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.049460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.3926 % / 0.8783 %
||T1||/||T2|| : 8.8141
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 | | 0.961783 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.032885 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.028095 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.026479 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039356 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4977 %
Double Excitation Contribution (+/-): 0.1160 % / 0.3863 %
||T1||/||T2|| : 14.0739
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 | | 0.958904 |
| 1 2 | 2 1 | 6 | | -0.200143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.017044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014175
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5610702692 15.2674986632
2 1.0039571063 27.3190625503
3 1.0726364902 29.1879236536
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.661242484407111
@@ 3 2 -108.218355647260381
@@ 3 3 -108.149676263335564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3574 %
Double Excitation Contribution : 5.6426 %
||T1||/||T2|| : 4.0893
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 | | 0.962944 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.051077 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.109841 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.138662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194275
Printed all double excitations greater than 0.047509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6968 %
Double Excitation Contribution : 4.3032 %
||T1||/||T2|| : 4.7158
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 | | 0.974960 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.061592 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.049871 |
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.046459 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.084457 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.083754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0995 %
Double Excitation Contribution : 1.9005 %
||T1||/||T2|| : 7.1846
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 | | 0.979360 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.035587 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.051430 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.028734 |
| 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.027743 |
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.033923 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.035592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027571
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4547044429 12.3731372967
2 0.9789764848 26.6393052614
3 1.0327928770 28.1037237860
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.767608310713456
@@ 3 2 -108.243336268741942
@@ 3 3 -108.189519876552495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8193 %
Double Excitation Contribution (+/-): 0.3057 % / 0.8750 %
||T1||/||T2|| : 9.1486
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 | | 0.983799 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.024229 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.049460 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036005 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.036041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.3926 % / 0.8783 %
||T1||/||T2|| : 8.8141
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 | | 0.961783 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.032885 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.028095 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.026479 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039388 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4977 %
Double Excitation Contribution (+/-): 0.1160 % / 0.3863 %
||T1||/||T2|| : 14.0739
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 | | 0.958904 |
| 1 3 | 2 1 | 7 | | -0.200143 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.017044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014175
*******************************************************************************
--------------------------
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 1.0803154768 29.3968795079
2 1.0833310569 29.4789376165
3 1.7027450492 46.3340497448
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.141997276751439
@@ 4 2 -108.138981696656174
@@ 4 3 -107.519567704397858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1159 %
Double Excitation Contribution : 2.8841 %
||T1||/||T2|| : 5.8029
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 | | 0.696734 |
| 3 2 | 1 1 | 3 | | 0.696734 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.042473 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.051045 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.042473 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.051045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3846 %
Double Excitation Contribution : 2.6154 %
||T1||/||T2|| : 6.1020
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 | | -0.697727 |
| 3 2 | 1 1 | 3 | | 0.697727 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.042568 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.045591 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.042568 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.045591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2799 %
Double Excitation Contribution : 87.7201 %
||T1||/||T2|| : 0.3742
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 | | -0.350105 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.933991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.070085
Printed all double excitations greater than 0.187318
*******************************************************************************
--------------------------
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 1.0574167849 28.7737744048
2 1.0837884291 29.4913833472
3 1.7215292951 46.8451950778
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.164895968646945
@@ 4 2 -108.138524324451780
@@ 4 3 -107.500783458471631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.1284 % / 0.5716 %
||T1||/||T2|| : 11.9102
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 | | 0.704548 |
| 3 2 | 1 1 | 3 | | 0.704548 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.018343 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.022604 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.018343 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.022604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1888 %
Double Excitation Contribution (+/-): 0.1343 % / 0.6769 %
||T1||/||T2|| : 11.0577
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 | | -0.704163 |
| 3 2 | 1 1 | 3 | | 0.704163 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.018671 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.025819 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.018671 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.025819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 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 0.4807862253 13.0828587001
2 0.6905046739 18.7895879811
3 0.8456655233 23.0117294677
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.741526528256699
@@ 5 2 -108.531808079647092
@@ 5 3 -108.376647230276177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2076 %
Double Excitation Contribution : 1.7924 %
||T1||/||T2|| : 7.4021
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 | | 0.695729 |
| 7 3 | 1 1 | 16 | | -0.695729 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.031371 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030286 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.030286 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.031371 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.035875 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.028691 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.035875 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.028691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9055 %
Double Excitation Contribution : 2.0945 %
||T1||/||T2|| : 6.8370
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 | | 0.678021 |
| 7 3 | 1 1 | 16 | | 0.678021 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.031342 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030162 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030162 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.031342 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.037218 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.032045 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037218 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.032045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6371 %
Double Excitation Contribution : 4.3629 %
||T1||/||T2|| : 4.6820
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 | | 0.973922 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.055528 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.048810 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.089892 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.089892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041775
*******************************************************************************
--------------------------
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 0.3776947881 10.2775979923
2 0.4221091523 11.4861743219
3 0.7987183270 21.7342312721
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.844617965504980
@@ 5 2 -108.800203601273921
@@ 5 3 -108.423594426557401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6134 %
Double Excitation Contribution (+/-): 0.1227 % / 0.2639 %
||T1||/||T2|| : 16.0514
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 | | 0.694325 |
| 7 3 | 1 1 | 16 | | 0.694325 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003337 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003337 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004420 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004904 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004420 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004904 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004032 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004474 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002519 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003385 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003271 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003383 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004612 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006628 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.002764 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.004830 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011479 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004212 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009748 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003422 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003266 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005487 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003107 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.002810 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004032 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003385 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.002764 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.004830 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009748 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009867 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004474 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011479 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004212 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.002519 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003271 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003383 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004612 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006628 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010377 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003633 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003266 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003422 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004222 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004577 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004222 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005487 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003107 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.002810 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004577 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003889 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003939 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002566 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004426 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002869 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005367 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005367 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009046 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002902 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009046 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004584 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003331 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002949 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005796 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002990 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.002806 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.002820 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003347 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004340 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.003960 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.008504 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003107 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004142 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.006696 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002977 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008504 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002820 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002783 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003020 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007898 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003834 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003889 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003939 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002566 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004426 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009046 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002869 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005367 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009046 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002902 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004584 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003331 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002949 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005367 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005796 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.002806 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008504 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002820 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004142 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.006696 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002977 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003347 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004340 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003107 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003960 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008504 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002990 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002820 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.007898 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002783 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003020 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003834 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003385 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003385 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003633 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009867 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199613
Printed all double excitations greater than 0.002487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5936 %
Double Excitation Contribution (+/-): 0.1016 % / 0.3048 %
||T1||/||T2|| : 15.6538
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 | | -0.697085 |
| 7 3 | 1 1 | 16 | | 0.697085 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003325 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003325 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004222 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005101 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004222 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005101 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004102 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011671 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003329 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002648 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003663 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003376 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003488 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004873 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006569 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003152 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004969 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011683 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.004241 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003504 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.012188 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004140 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005164 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003442 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.002815 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004102 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003663 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003152 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.004969 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009184 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.005586 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011671 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011683 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004241 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.002693 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003329 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.002648 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003376 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003488 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004873 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006569 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.012188 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003561 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004140 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003504 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.002693 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004187 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004385 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004187 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005164 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003442 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.002815 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004385 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003953 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004012 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.002648 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004489 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002997 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005215 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009101 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002994 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004420 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004785 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003467 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.002988 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005893 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.002988 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.002821 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002654 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003775 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003127 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004735 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003252 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.004198 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003746 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008211 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004264 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002949 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004087 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007584 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003359 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002867 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | -0.002841 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003034 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003874 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003780 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.002577 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003953 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004012 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002648 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004489 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004420 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002997 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005215 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009101 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002994 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004785 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003467 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002988 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004264 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005893 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | 0.002729 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003775 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.002821 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003252 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008211 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002867 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003874 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.002577 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004087 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007584 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003359 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003127 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004735 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002949 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004198 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002988 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002654 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003746 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002841 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003034 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003780 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004461 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004836 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002838 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.002623 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004006 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004593 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004461 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004836 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002838 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.002623 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009184 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003561 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005586 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004006 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199593
Printed all double excitations greater than 0.002550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8290 %
Double Excitation Contribution (+/-): 0.3749 % / 0.7961 %
||T1||/||T2|| : 9.1867
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 | | 0.969238 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.040243 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.040243 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.027384 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.027384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021643
*******************************************************************************
--------------------------
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 0.4098863643 11.1535753413
2 0.9490450388 25.8248291832
3 1.1008316420 29.9551527618
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.812426389279452
@@ 6 2 -108.273267714782207
@@ 6 3 -108.121481111544767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0600 %
Double Excitation Contribution : 3.9400 %
||T1||/||T2|| : 4.9377
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 | | 0.971032 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054114 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.110410 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0663 %
Double Excitation Contribution : 2.9337 %
||T1||/||T2|| : 5.7521
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 | | 0.981014 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.045736 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.040710 |
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | -0.037533 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.044250 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.044499 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.042161 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.059896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7056 %
Double Excitation Contribution : 5.2944 %
||T1||/||T2|| : 4.2294
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 | | 0.951972 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.056570 |
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | 0.057735 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092254 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.093415 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194634
Printed all double excitations greater than 0.046019
*******************************************************************************
--------------------------
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 0.3539546811 9.6315968195
2 0.9222677093 25.0961809820
3 1.0819854791 29.4423225811
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.868358072508073
@@ 6 2 -108.300045044283891
@@ 6 3 -108.140327274488683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.2835 % / 0.6794 %
||T1||/||T2|| : 10.1419
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 | | 0.985128 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030812 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042363 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2026 %
Double Excitation Contribution (+/-): 0.2099 % / 0.5875 %
||T1||/||T2|| : 11.1537
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 | | 0.975266 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | -0.019150 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.021256 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.023535 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.020198 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.018656 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.020328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7078 %
Double Excitation Contribution (+/-): 0.3650 % / 0.9273 %
||T1||/||T2|| : 8.7399
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 | | 0.952978 |
| 6 1 | 2 2 | 5 | | -0.251093 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.028683 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.040962 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.033810 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.039740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
*******************************************************************************
--------------------------
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 0.4098863643 11.1535753413
2 0.9490450388 25.8248291832
3 1.1008316420 29.9551527618
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.812426389279452
@@ 7 2 -108.273267714782207
@@ 7 3 -108.121481111544753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0600 %
Double Excitation Contribution : 3.9400 %
||T1||/||T2|| : 4.9377
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 | | 0.971032 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054114 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087641 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.110410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0663 %
Double Excitation Contribution : 2.9337 %
||T1||/||T2|| : 5.7521
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 | | 0.981014 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.040710 |
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | -0.037533 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.045736 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.044250 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.042161 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.044499 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.059896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7056 %
Double Excitation Contribution : 5.2944 %
||T1||/||T2|| : 4.2294
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 | | 0.951972 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.093415 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092254 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.056570 |
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | 0.057735 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194634
Printed all double excitations greater than 0.046019
*******************************************************************************
--------------------------
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 0.3539546811 9.6315968195
2 0.9222677093 25.0961809820
3 1.0819854791 29.4423225811
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.868358072508073
@@ 7 2 -108.300045044283891
@@ 7 3 -108.140327274488683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.2835 % / 0.6794 %
||T1||/||T2|| : 10.1419
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 | | 0.985128 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030723 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042363 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2026 %
Double Excitation Contribution (+/-): 0.2099 % / 0.5875 %
||T1||/||T2|| : 11.1537
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 | | 0.975266 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | -0.019150 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.021256 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.020328 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.020198 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.023535 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.018656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7078 %
Double Excitation Contribution (+/-): 0.3650 % / 0.9273 %
||T1||/||T2|| : 8.7399
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 | | 0.952978 |
| 7 1 | 2 2 | 5 | | -0.251093 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.033810 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.039740 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.028683 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.040962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4623479188 12.5811268563
2 0.4807861077 13.0828555001
3 1.2893750647 35.0856802754
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.759964834810120
@@ 8 2 -108.741526645852417
@@ 8 3 -107.932937688908680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5792 %
Double Excitation Contribution : 1.4208 %
||T1||/||T2|| : 8.3298
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 | | 0.695720 |
| 7 2 | 1 1 | 3 | | -0.695716 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006579 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006579 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008332 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010256 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008332 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010255 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009732 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005310 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013311 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015665 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010281 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019993 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009257 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011933 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007637 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.011099 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008525 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008526 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011932 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007636 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009731 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005309 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010280 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019995 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013312 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015663 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009258 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.011100 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008767 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008411 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008766 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008411 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008046 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008204 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.005495 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009278 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.018973 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005200 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011253 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.018973 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010012 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005049 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006156 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011254 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.004880 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.007603 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006380 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005712 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005143 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008498 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008498 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.007603 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006380 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.017457 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.017457 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005712 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007792 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005143 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008046 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008204 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.005495 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009277 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005200 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011254 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011253 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.018972 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.018972 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010010 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005049 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006156 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.004879 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.007603 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006380 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005712 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006380 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005142 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008498 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008498 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.007603 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.017456 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005712 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005143 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.017456 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007792 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.010327 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.006947 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016817 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005310 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.005047 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.009257 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007157 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013366 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010608 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006916 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005790 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009732 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.011571 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011221 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008541 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.005348 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015984 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006891 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009732 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.010328 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005309 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.009257 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008541 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006890 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.011572 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.005348 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011220 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.006950 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.005047 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007157 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013366 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006915 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005790 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016817 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015984 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.004768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2076 %
Double Excitation Contribution : 1.7924 %
||T1||/||T2|| : 7.4020
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 | | 0.695728 |
| 7 2 | 1 1 | 3 | | 0.695729 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.035881 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.028689 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.035881 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.028689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1222 %
Double Excitation Contribution : 4.8778 %
||T1||/||T2|| : 4.4160
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 | | 0.684923 |
| 7 2 | 2 1 | 4 | | 0.685104 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.057900 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.069457 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.069470 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.057888 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.047965 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.056336 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.056325 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.047953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044172
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4221098647 11.4861937076
2 0.4595199802 12.5041747322
3 1.2726755414 34.6312631307
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.800202888862756
@@ 8 2 -108.762792773420742
@@ 8 3 -107.949637212211471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5936 %
Double Excitation Contribution (+/-): 0.1016 % / 0.3048 %
||T1||/||T2|| : 15.6546
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 | | 0.697076 |
| 7 2 | 1 1 | 3 | | 0.697094 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003325 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003325 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004222 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005101 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004221 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005101 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003665 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005996 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007208 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.006957 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008703 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004124 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003526 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.005774 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004118 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003561 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004118 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004123 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003526 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003666 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009182 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.006959 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.005585 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008703 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005995 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007208 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.005776 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004385 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004187 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004384 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004187 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003953 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004012 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002647 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004489 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009101 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.002996 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004420 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002994 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004782 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003467 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002987 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005215 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005893 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002988 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.002821 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.002867 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.003876 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.002578 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004264 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003776 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003127 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004734 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003252 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004199 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004006 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002949 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004086 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.007584 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003358 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008211 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002653 |
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.002840 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003035 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003780 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003745 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003954 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004012 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002648 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004490 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.002996 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005215 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004420 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002994 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009102 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004782 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003467 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002987 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005893 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | -0.002729 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003775 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.002821 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003252 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002653 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003745 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004264 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004086 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.007584 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003358 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003127 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004734 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002948 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004198 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008211 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002988 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.002867 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.002578 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.003876 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004006 |
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.002841 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003035 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003780 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003152 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.004968 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003327 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008274 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004101 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002837 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002623 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.004594 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003376 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003487 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.004872 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006568 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005163 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003442 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.002815 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004461 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004836 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006423 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004040 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003986 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.002648 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006200 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003390 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004101 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004460 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004836 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003152 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.004969 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002837 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002623 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.004593 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009182 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003988 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.005585 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003389 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006424 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.002648 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004039 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003328 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003376 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003487 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.004872 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006568 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003442 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.002815 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008273 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003561 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006200 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199593
Printed all double excitations greater than 0.002550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4433 %
Double Excitation Contribution (+/-): 0.1265 % / 0.4301 %
||T1||/||T2|| : 13.3655
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 | | 0.698699 |
| 7 2 | 1 1 | 3 | | -0.698660 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017607 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8044 %
Double Excitation Contribution (+/-): 0.1935 % / 1.0021 %
||T1||/||T2|| : 9.0905
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 | | 0.694895 |
| 7 2 | 2 1 | 4 | | 0.694852 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.023888 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.029653 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.029647 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.023893 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.022731 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.022740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.2223127535773557
Iter. 1: Coupled cluster CCSD energy : -109.2197844316546735
Iter. 2: Coupled cluster CCSD energy : -109.2262821770168273
Iter. 3: Coupled cluster CCSD energy : -109.2270071213759621
Iter. 4: Coupled cluster CCSD energy : -109.2272822410434685
Iter. 5: Coupled cluster CCSD energy : -109.2273183530906380
Iter. 6: Coupled cluster CCSD energy : -109.2273205866163863
Iter. 7: Coupled cluster CCSD energy : -109.2273215604138557
Iter. 8: Coupled cluster CCSD energy : -109.2273215399041391
Iter. 9: Coupled cluster CCSD energy : -109.2273215203346410
Iter. 10: Coupled cluster CCSD energy : -109.2273215107113487
CCSD energy converged to within 0.10D-07 is -109.227321510711
Final 2-norm of the CC vector function: 2.47874933D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9340482108
Total RSTAR energy: -109.2223127536
Total CCSD energy: -109.2273215107
+--------------------------------------------+
! 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 0.9027658482 24.5655083462
2 0.9077303784 24.7006000848
3 0.9575141177 26.0552845437
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.324555662540732
@@ 1 2 -108.319591132344911
@@ 1 3 -108.269807392993243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.1087 %
Double Excitation Contribution : 75.8913 %
||T1||/||T2|| : 0.5636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.466780 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.262644 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.262646 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.455432 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.455439 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.282435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.098201
Printed all double excitations greater than 0.174231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4605 %
Double Excitation Contribution : 96.5395 %
||T1||/||T2|| : 0.1893
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 | | 0.085559 |
| 1 1 | 2 2 | 7 | | 0.094359 |
| 2 2 | 1 1 | 11 | | -0.090741 |
| 3 3 | 1 1 | 13 | | -0.090747 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.328690 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.328694 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.281190 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.281217 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.672976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.037205
Printed all double excitations greater than 0.196509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6608 %
Double Excitation Contribution : 14.3392 %
||T1||/||T2|| : 2.4442
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 | | 0.298781 |
| 2 2 | 1 1 | 11 | | -0.203501 |
| 3 3 | 1 1 | 13 | | -0.203514 |
| 5 5 | 1 1 | 15 | | 0.824087 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.091433 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.091434 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.136676 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.136676 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.170760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.185106
Printed all double excitations greater than 0.075734
--------------------------
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 0.8745372481 23.7973690653
2 0.9613899139 26.1607503228
3 1.0079767996 27.4284439682
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.352784262563574
@@ 1 2 -108.265931596809523
@@ 1 3 -108.219344711126368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7760 %
Double Excitation Contribution (+/-): 0.1415 % / 1.0825 %
||T1||/||T2|| : 8.9831
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 | | 0.416801 |
| 1 1 | 2 2 | 7 | | 0.337976 |
| 5 5 | 1 1 | 15 | | 0.819461 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.033964 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.033964 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037027 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5556 %
Double Excitation Contribution (+/-): 0.3603 % / 1.0841 %
||T1||/||T2|| : 8.2603
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 | | 0.802011 |
| 1 1 | 2 2 | 7 | | -0.421581 |
| 2 2 | 1 1 | 11 | | -0.251118 |
| 3 3 | 1 1 | 13 | | -0.251117 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024730 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024730 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042399 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5734 %
Double Excitation Contribution (+/-): 1.0991 % / 1.3275 %
||T1||/||T2|| : 6.3411
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 | | -0.390597 |
| 1 1 | 2 2 | 7 | | -0.268082 |
| 2 2 | 1 1 | 11 | | -0.537225 |
| 3 3 | 1 1 | 13 | | -0.537231 |
| 5 5 | 1 1 | 15 | | 0.407931 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.036258 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.036258 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.078379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197559
Printed all double excitations greater than 0.031155
*******************************************************************************
--------------------------
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 0.5456407907 14.8476411975
2 0.9469398343 25.7675436549
3 0.9984420165 27.1689893234
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.681680719968412
@@ 2 2 -108.280381676409334
@@ 2 3 -108.228879494173569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5068 %
Double Excitation Contribution : 11.4932 %
||T1||/||T2|| : 2.7750
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 | | 0.932044 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.234910 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.134600 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.098979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188156
Printed all double excitations greater than 0.067803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8910 %
Double Excitation Contribution : 85.1090 %
||T1||/||T2|| : 0.4183
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 | | -0.312168 |
| 6 5 | 1 1 | 11 | | 0.215017 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.594704 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.629315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.077178
Printed all double excitations greater than 0.184509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1733 %
Double Excitation Contribution : 26.8267 %
||T1||/||T2|| : 1.6516
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 | | 0.849532 |
+-----------------------------------------------------------------------------+
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.379926 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.241298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.171083
Printed all double excitations greater than 0.103589
*******************************************************************************
--------------------------
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 0.4492557964 12.2248720831
2 0.8674549165 23.6046490171
3 0.9459479327 25.7405526403
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.778065714358434
@@ 2 2 -108.359866594231690
@@ 2 3 -108.281373577973540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3280 %
Double Excitation Contribution (+/-): 0.2259 % / 1.4461 %
||T1||/||T2|| : 7.6686
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 | | 0.980909 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026241 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039503 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.034012 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.070931 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.034343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3080 %
Double Excitation Contribution (+/-): 16.3683 % / 76.3237 %
||T1||/||T2|| : 0.2808
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 | | -0.254248 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.564718 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.390702 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.619053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.054066
Printed all double excitations greater than 0.192553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6742 %
Double Excitation Contribution (+/-): 35.6412 % / 59.6846 %
||T1||/||T2|| : 0.2214
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 | | -0.140077 |
| 6 5 | 1 1 | 11 | | 0.153182 |
| 6 5 | 2 1 | 12 | | 0.050013 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.577104 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.567831 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.477806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.043240
Printed all double excitations greater than 0.195270
*******************************************************************************
--------------------------
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 0.5456407907 14.8476411975
2 0.9469398343 25.7675436549
3 0.9984420165 27.1689893234
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.681680719968412
@@ 3 2 -108.280381676409320
@@ 3 3 -108.228879494173555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5068 %
Double Excitation Contribution : 11.4932 %
||T1||/||T2|| : 2.7750
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 | | 0.932044 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.134600 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.234910 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.098979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188156
Printed all double excitations greater than 0.067803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8910 %
Double Excitation Contribution : 85.1090 %
||T1||/||T2|| : 0.4183
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 | | -0.312168 |
| 7 5 | 1 1 | 11 | | 0.215017 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.594704 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.629315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.077178
Printed all double excitations greater than 0.184509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1733 %
Double Excitation Contribution : 26.8267 %
||T1||/||T2|| : 1.6516
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 | | 0.849532 |
+-----------------------------------------------------------------------------+
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.241298 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.379926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.171083
Printed all double excitations greater than 0.103589
*******************************************************************************
--------------------------
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 0.4492557964 12.2248720831
2 0.8674549165 23.6046490171
3 0.9459479327 25.7405526403
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.778065714358434
@@ 3 2 -108.359866594231676
@@ 3 3 -108.281373577973540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3280 %
Double Excitation Contribution (+/-): 0.2259 % / 1.4461 %
||T1||/||T2|| : 7.6686
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 | | 0.980909 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026241 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.070931 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.039503 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.034012 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.034343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3080 %
Double Excitation Contribution (+/-): 16.3683 % / 76.3237 %
||T1||/||T2|| : 0.2808
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 | | -0.254248 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.564718 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.390702 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.619053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.054066
Printed all double excitations greater than 0.192553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6742 %
Double Excitation Contribution (+/-): 35.6412 % / 59.6846 %
||T1||/||T2|| : 0.2214
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 | | -0.140077 |
| 7 5 | 1 1 | 11 | | 0.153182 |
| 7 5 | 2 1 | 12 | | 0.050013 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.567831 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.577104 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.477806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.043240
Printed all double excitations greater than 0.195270
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8854746669 24.0949913700
2 1.0295029439 28.0142001509
3 1.0485706027 28.5330575426
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.341846843783898
@@ 4 2 -108.197818566843736
@@ 4 3 -108.178750907963803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3331 %
Double Excitation Contribution : 99.6669 %
||T1||/||T2|| : 0.0578
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 | | -0.050387 |
| 8 5 | 1 1 | 7 | | 0.027260 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.449860 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.868864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.011542
Printed all double excitations greater than 0.199667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3185 %
Double Excitation Contribution : 39.6815 %
||T1||/||T2|| : 1.2329
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 | | 0.547329 |
| 3 2 | 1 1 | 3 | | 0.547329 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.235190 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.323976 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.323976 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.235190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.155330
Printed all double excitations greater than 0.125986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3599 %
Double Excitation Contribution : 21.6401 %
||T1||/||T2|| : 1.9029
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 | | -0.625152 |
| 3 2 | 1 1 | 3 | | 0.625152 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.199331 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.199331 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.199331 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.199331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.177042
Printed all double excitations greater than 0.093038
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8559374049 23.2912415836
2 0.9110010622 24.7895999184
3 0.9675615972 26.3286903695
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.371384105840420
@@ 4 2 -108.316320448541902
@@ 4 3 -108.259759913463640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0005 %
Double Excitation Contribution (+/-): 0.5852 % / 99.4144 %
||T1||/||T2|| : 0.0021
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 | | 0.000868 |
| 2 3 | 2 1 | 6 | | 0.001228 |
| 3 2 | 1 1 | 3 | | -0.000868 |
| 3 2 | 2 1 | 4 | | -0.001228 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.442355 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.869756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.000425
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8214 %
Double Excitation Contribution (+/-): 0.0711 % / 98.1075 %
||T1||/||T2|| : 0.1362
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 | | -0.094218 |
| 3 2 | 1 1 | 3 | | -0.094218 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.457043 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.499501 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.499501 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.457043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.026992
Printed all double excitations greater than 0.198170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8654 %
Double Excitation Contribution (+/-): 0.2132 % / 90.9214 %
||T1||/||T2|| : 0.3119
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 | | 0.208043 |
| 3 2 | 1 1 | 3 | | -0.208043 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.410095 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.504945 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.504945 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.410095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.059550
Printed all double excitations greater than 0.190929
*******************************************************************************
--------------------------
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 0.4714126599 12.8277910087
2 0.6914766236 18.8160360777
3 0.8474986118 23.0616103419
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.755908850857949
@@ 5 2 -108.535844887084153
@@ 5 3 -108.379822898955567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8432 %
Double Excitation Contribution : 3.1568 %
||T1||/||T2|| : 5.5388
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 | | 0.690519 |
| 7 3 | 1 1 | 16 | | -0.690519 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.037070 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.038158 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.038158 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.037070 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.065178 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.041050 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.065178 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.041050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0021 %
Double Excitation Contribution : 2.9979 %
||T1||/||T2|| : 5.6883
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 | | 0.672658 |
| 7 3 | 1 1 | 16 | | 0.672658 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057679 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.044181 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057679 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.044181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2671 %
Double Excitation Contribution : 5.7329 %
||T1||/||T2|| : 4.0550
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 | | 0.963797 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.074488 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.048511 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.048213 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.088004 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.088004 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.049493 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.049493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194182
Printed all double excitations greater than 0.047887
*******************************************************************************
--------------------------
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 0.3660917714 9.9618638480
2 0.4149034250 11.2900965071
3 0.7949255729 21.6310251818
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.861229739300100
@@ 5 2 -108.812418085734549
@@ 5 3 -108.432395937836560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5142 %
Double Excitation Contribution (+/-): 0.1258 % / 0.3600 %
||T1||/||T2|| : 14.3117
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 | | 0.693704 |
| 7 3 | 1 1 | 16 | | 0.693704 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.002872 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003674 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003674 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.002872 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004655 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005073 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004655 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.002893 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.002893 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005073 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003870 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003402 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003199 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003521 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005408 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008079 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005004 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010075 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.007798 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003003 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006406 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004050 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003107 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003870 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003402 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005004 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007798 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010309 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010075 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003199 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003521 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005408 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008079 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010414 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003471 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003003 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004599 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005227 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004599 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006406 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004050 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003107 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005227 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004263 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004555 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002976 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005177 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003230 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002807 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007306 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003158 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007306 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010867 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003420 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010867 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005568 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003319 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002807 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003292 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004055 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003033 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003962 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003430 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003017 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005732 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002904 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.002811 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003169 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003991 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005179 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005661 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010656 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003442 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011280 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003567 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004349 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010656 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003169 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002793 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007930 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005154 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004263 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004555 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002976 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005177 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010867 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003230 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002807 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002807 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003430 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007306 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003158 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010867 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003420 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005568 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003319 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003292 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004055 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007306 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003962 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003033 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003017 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005732 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.002811 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010656 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003169 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011280 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003567 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004349 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003991 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005179 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003442 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005661 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010656 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002904 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003169 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.007930 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002793 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005154 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003402 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003402 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003471 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010309 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.002788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4827 %
Double Excitation Contribution (+/-): 0.0863 % / 0.4309 %
||T1||/||T2|| : 13.8679
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 | | -0.696430 |
| 7 3 | 1 1 | 16 | | 0.696430 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003887 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003887 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004543 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005141 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004543 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005141 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004269 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013492 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003666 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003179 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003632 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003387 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003325 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005218 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008033 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005735 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.009910 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.003696 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002930 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013618 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004353 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006006 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004338 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003173 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004269 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003632 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005735 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006038 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.003696 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003815 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013492 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009910 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003191 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003666 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003179 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003387 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003325 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005218 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008033 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003137 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013618 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004353 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002930 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003191 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004441 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005064 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004441 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006006 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004338 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003173 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005064 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004388 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004642 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003040 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005154 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003246 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.002878 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007247 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003181 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011093 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003482 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004579 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005516 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003510 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003611 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003029 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003920 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003614 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002991 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005614 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003021 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004458 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003562 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005427 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003976 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005815 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003741 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010446 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005217 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003171 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003268 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011867 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003620 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004443 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003382 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004134 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005069 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004388 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004642 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003040 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005154 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004579 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003246 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002878 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003614 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007247 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003181 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011093 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003482 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005516 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003510 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003611 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003920 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003029 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002991 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005217 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005614 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004458 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003976 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010446 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003382 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004134 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003268 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011867 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003620 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004443 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003562 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005427 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003171 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005815 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003021 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003741 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005069 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004648 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006481 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003207 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004243 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003867 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004004 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006747 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003424 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004648 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006481 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003207 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004243 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006038 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003867 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003815 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004004 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006747 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003137 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9948 %
Double Excitation Contribution (+/-): 0.2516 % / 1.7536 %
||T1||/||T2|| : 6.9907
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 | | 0.961382 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.040712 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.040712 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.055282 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.028503 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.055282 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.028503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028321
*******************************************************************************
--------------------------
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 0.4073822792 11.0854357194
2 0.9337020062 25.4073240283
3 1.0162760087 27.6542769360
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.819939231520664
@@ 6 2 -108.293619504511497
@@ 6 3 -108.211045502013675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3851 %
Double Excitation Contribution : 5.6149 %
||T1||/||T2|| : 4.1000
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 | | 0.962523 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.051438 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.148973 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093480 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.054013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194304
Printed all double excitations greater than 0.047391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0525 %
Double Excitation Contribution : 6.9475 %
||T1||/||T2|| : 3.6597
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 | | 0.954366 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.054258 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.119417 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.079165 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.087050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192927
Printed all double excitations greater than 0.052716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.1496 %
Double Excitation Contribution : 59.8504 %
||T1||/||T2|| : 0.8190
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 | | -0.214349 |
| 5 2 | 1 1 | 7 | | 0.166718 |
| 6 1 | 1 1 | 1 | | -0.547844 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.554493 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | -0.170685 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | -0.450861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.126727
Printed all double excitations greater than 0.154726
*******************************************************************************
--------------------------
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 0.3514866833 9.5644391842
2 0.9087107168 24.7272764505
3 0.9682713066 26.3480025440
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.875834827404262
@@ 6 2 -108.318610793911930
@@ 6 3 -108.259050204088254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8367 %
Double Excitation Contribution (+/-): 0.2241 % / 0.9392 %
||T1||/||T2|| : 9.2175
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 | | 0.983590 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031405 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053179 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029233 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0469 %
Double Excitation Contribution (+/-): 0.2362 % / 1.7169 %
||T1||/||T2|| : 7.0852
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 | | 0.972060 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.065955 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.028324 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.051635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.2808 %
Double Excitation Contribution (+/-): 11.1437 % / 62.5755 %
||T1||/||T2|| : 0.5971
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 | | 0.223119 |
| 5 2 | 1 1 | 7 | | 0.114957 |
| 6 1 | 1 1 | 1 | | -0.431548 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.455674 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.321784 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.600223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.102530
Printed all double excitations greater than 0.171720
*******************************************************************************
--------------------------
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 0.4073822792 11.0854357194
2 0.9337020062 25.4073240283
3 1.0162760087 27.6542769360
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.819939231520650
@@ 7 2 -108.293619504511511
@@ 7 3 -108.211045502013661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3851 %
Double Excitation Contribution : 5.6149 %
||T1||/||T2|| : 4.1000
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 | | 0.962523 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.051438 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093480 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.148973 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.054013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194304
Printed all double excitations greater than 0.047391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0525 %
Double Excitation Contribution : 6.9475 %
||T1||/||T2|| : 3.6597
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 | | 0.954366 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.054258 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.119417 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.079165 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.087050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192927
Printed all double excitations greater than 0.052716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.1496 %
Double Excitation Contribution : 59.8504 %
||T1||/||T2|| : 0.8190
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 | | -0.214349 |
| 5 3 | 1 1 | 8 | | 0.166718 |
| 7 1 | 1 1 | 1 | | -0.547844 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | -0.170685 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.554493 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | -0.450861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.126727
Printed all double excitations greater than 0.154726
*******************************************************************************
--------------------------
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 0.3514866833 9.5644391842
2 0.9087107168 24.7272764505
3 0.9682713066 26.3480025440
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.875834827404262
@@ 7 2 -108.318610793911930
@@ 7 3 -108.259050204088254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8367 %
Double Excitation Contribution (+/-): 0.2241 % / 0.9392 %
||T1||/||T2|| : 9.2175
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 | | 0.983590 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029233 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053179 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031405 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0469 %
Double Excitation Contribution (+/-): 0.2362 % / 1.7169 %
||T1||/||T2|| : 7.0852
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 | | 0.972060 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.065955 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.028324 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.051635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.2808 %
Double Excitation Contribution (+/-): 11.1437 % / 62.5755 %
||T1||/||T2|| : 0.5971
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 | | 0.223119 |
| 5 3 | 1 1 | 8 | | 0.114957 |
| 7 1 | 1 1 | 1 | | -0.431548 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.321784 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.455674 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.600223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.102530
Printed all double excitations greater than 0.171720
*******************************************************************************
--------------------------
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 0.4574477329 12.4477860153
2 0.4714124248 12.8277846134
3 1.1016170327 29.9765243287
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.769873777833368
@@ 8 2 -108.755909085882664
@@ 8 3 -108.125704478023906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0342 %
Double Excitation Contribution : 1.9658 %
||T1||/||T2|| : 7.0619
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 | | 0.693537 |
| 7 2 | 1 1 | 3 | | -0.693537 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007188 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007188 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008691 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009912 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008691 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009912 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012540 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008553 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.016168 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014997 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.011238 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021216 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013622 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014846 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007191 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013062 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008308 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008308 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014846 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007191 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012540 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008553 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.011238 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021216 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.016168 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014997 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013622 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013062 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009704 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008576 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009704 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008576 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008668 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009506 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006208 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009995 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021598 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005898 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014506 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021598 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010643 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007120 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008275 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014506 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006171 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006291 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005772 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009093 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007901 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006383 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010464 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010464 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009093 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007901 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021483 |
| 2 1 5 3 | 2 2 1 1 | 15 7 | 266 | 0.005708 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021483 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006383 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010734 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008668 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009506 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006208 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009995 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005898 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014506 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014506 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021598 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021598 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010643 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007120 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008275 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006171 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006291 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005772 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009093 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007901 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006383 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007901 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010464 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010464 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009093 |
| 5 1 3 2 | 6 4 1 1 | 13 8 | 474 | -0.005708 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021483 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006383 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021483 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010734 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.012110 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.007933 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005877 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020175 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008553 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013622 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006557 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015824 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012011 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008177 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006472 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012540 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005946 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.018061 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018391 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011843 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012540 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.012110 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008553 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013622 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011843 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005946 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.018061 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.007933 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005877 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006557 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015824 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008177 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006472 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020175 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018391 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.005608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8432 %
Double Excitation Contribution : 3.1568 %
||T1||/||T2|| : 5.5387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.690520 |
| 7 2 | 1 1 | 3 | | 0.690520 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.065181 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041050 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.065181 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0233 %
Double Excitation Contribution : 99.9767 %
||T1||/||T2|| : 0.0153
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 | | 0.008612 |
| 6 3 | 2 1 | 7 | | -0.006502 |
| 7 2 | 1 1 | 3 | | -0.008612 |
| 7 2 | 2 1 | 4 | | 0.006502 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683068 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.003052
Printed all double excitations greater than 0.199977
*******************************************************************************
--------------------------
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 0.4149034686 11.2900976946
2 0.4484248521 12.2022609399
3 0.9217880395 25.0831285041
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.812418042093469
@@ 8 2 -108.778896658608986
@@ 8 3 -108.305533471171060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4827 %
Double Excitation Contribution (+/-): 0.0863 % / 0.4309 %
||T1||/||T2|| : 13.8682
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 | | 0.696426 |
| 7 2 | 1 1 | 3 | | 0.696430 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003887 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003887 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004542 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005141 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004542 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005141 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003632 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005307 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006662 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008298 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008556 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003994 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003284 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007100 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004000 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004000 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003994 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003284 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003632 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006040 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008297 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003815 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008556 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005308 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006662 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003135 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007100 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005064 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004442 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005064 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004442 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004388 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004642 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003039 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005154 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011094 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003246 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.002878 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003614 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003181 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004578 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003482 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005512 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003509 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003611 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004154 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007247 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003917 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003029 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002992 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005614 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003382 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004134 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005218 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004458 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003563 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005426 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003977 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005815 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004004 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003171 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003271 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011863 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003619 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004442 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010446 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003022 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005068 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003740 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004388 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004642 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003039 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005154 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003246 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003181 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007247 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004578 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003482 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011094 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005512 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003509 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.002878 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003611 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004154 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003029 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003917 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003613 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002992 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005614 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004458 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003977 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003021 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003740 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005218 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003271 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011864 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003619 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004442 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003563 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005426 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003171 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005815 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010446 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003382 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004134 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004004 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005068 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.005729 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003656 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003180 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009942 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004269 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003208 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004244 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006747 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003387 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003327 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005218 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008035 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006010 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004338 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003174 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004648 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006482 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005479 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006321 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006200 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005448 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004269 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004648 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006482 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.005729 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003208 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004244 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006747 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006040 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003814 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005448 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005478 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006320 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003656 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003180 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003387 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003327 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005218 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008035 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004338 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003174 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003135 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009942 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006200 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0950 %
Double Excitation Contribution (+/-): 0.1092 % / 0.7958 %
||T1||/||T2|| : 10.4643
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 | | 0.697067 |
| 7 2 | 1 1 | 3 | | -0.697067 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033032 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.020819 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033032 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.020819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5184 %
Double Excitation Contribution (+/-): 0.3807 % / 98.1010 %
||T1||/||T2|| : 0.1242
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 | | -0.076227 |
| 8 1 | 1 2 | 2 | | 0.096686 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.687937 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.687937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.024644
Printed all double excitations greater than 0.198476
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.2273215107113487
Iter. 1: Coupled cluster CC3 energy : -109.2374568957695971
Iter. 2: Coupled cluster CC3 energy : -109.2369492964415372
Iter. 3: Coupled cluster CC3 energy : -109.2372512822179402
Iter. 4: Coupled cluster CC3 energy : -109.2372637004988292
Iter. 5: Coupled cluster CC3 energy : -109.2372650929170987
Iter. 6: Coupled cluster CC3 energy : -109.2372664327979521
Iter. 7: Coupled cluster CC3 energy : -109.2372668435895804
Iter. 8: Coupled cluster CC3 energy : -109.2372669453361596
Iter. 9: Coupled cluster CC3 energy : -109.2372669531070244
CC3 energy converged to within 0.10D-07 is -109.237266953107
Final 2-norm of the CC vector function: 1.59347456D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9340482108
Total RSTAR energy: -109.2273215107
Total CC3 energy: -109.2372669531
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.957514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8238161968 22.4171790485
2 0.8348382142 22.7171034011
3 0.9485297113 25.8108064100
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.413450756344020
@@ 1 2 -108.402428738858106
@@ 1 3 -108.288737241762448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4017 %
Double Excitation Contribution : 97.5983 %
||T1||/||T2|| : 0.1569
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 | | 0.076865 |
| 5 5 | 1 1 | 15 | | -0.125714 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.248904 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.248922 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.586330 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.586371 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.239280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.030995
Printed all double excitations greater than 0.197584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9439 %
Double Excitation Contribution : 97.0561 %
||T1||/||T2|| : 0.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.069228 |
| 3 3 | 1 1 | 13 | | -0.069228 |
| 5 5 | 1 1 | 15 | | 0.133543 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.349845 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.349845 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.749134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.034316
Printed all double excitations greater than 0.197034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9884 %
Double Excitation Contribution : 13.0116 %
||T1||/||T2|| : 2.5856
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 | | 0.253204 |
| 2 2 | 1 1 | 11 | | -0.202969 |
| 3 3 | 1 1 | 13 | | -0.202975 |
| 5 5 | 1 1 | 15 | | 0.848042 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.124115 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.124114 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.078307 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.091101 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.078340 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.091102 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.106430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.186535
Printed all double excitations greater than 0.072143
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.948530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824069 22.424061
2 0.835031 22.722344
3 0.948559 25.811611
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.288707688536519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4122 %
Double Excitation Contribution : 97.5878 %
||T1||/||T2|| : 0.1572
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 | | 0.076969 |
| 5 5 | 1 1 | 15 | | -0.126063 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.249128 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.249158 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.586190 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.586258 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.239231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.031063
Printed all double excitations greater than 0.197573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9520 %
Double Excitation Contribution : 97.0480 %
||T1||/||T2|| : 0.1744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.069298 |
| 3 3 | 1 1 | 13 | | -0.069298 |
| 5 5 | 1 1 | 15 | | 0.133746 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.349884 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.349884 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.749146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9130
Printed all single excitations greater than 0.034362
Printed all double excitations greater than 0.197026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0143 %
Double Excitation Contribution : 12.9857 %
||T1||/||T2|| : 2.5886
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 | | 0.253304 |
| 2 2 | 1 1 | 11 | | -0.203025 |
| 3 3 | 1 1 | 13 | | -0.203029 |
| 5 5 | 1 1 | 15 | | 0.848135 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.124007 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.124004 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.078309 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.091001 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.078428 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.091002 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.106365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.186563
Printed all double excitations greater than 0.072071
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= 0.835031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827125 22.507206
2 0.837399 22.786786
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= 0.837399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827068 22.505657
2 0.837355 22.785575
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.399912444891967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5622 %
Double Excitation Contribution : 97.4378 %
||T1||/||T2|| : 0.1622
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 | | 0.078412 |
| 5 5 | 1 1 | 15 | | -0.130810 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.251842 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.251883 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.584736 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.584829 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.238117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.032014
Printed all double excitations greater than 0.197421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0529 %
Double Excitation Contribution : 96.9471 %
||T1||/||T2|| : 0.1775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.070259 |
| 3 3 | 1 1 | 13 | | -0.070260 |
| 5 5 | 1 1 | 15 | | 0.136150 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.350401 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.350402 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.749195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.034945
Printed all double excitations greater than 0.196923
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827329 22.512761
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827323 22.512592
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.409944398253288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5674 %
Double Excitation Contribution : 97.4326 %
||T1||/||T2|| : 0.1623
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 | | 0.078464 |
| 5 5 | 1 1 | 15 | | -0.130951 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.251984 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.252030 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.584629 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.584731 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.238146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.032046
Printed all double excitations greater than 0.197416
--------------------------
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= 1.007977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8383972431 22.8139495014
2 0.8720999671 23.7310472731
3 0.9604167023 26.1342678889
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.398869710050448
@@ 1 2 -108.365166986051207
@@ 1 3 -108.276850250771957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7155 %
Double Excitation Contribution (+/-): 0.0684 % / 99.2161 %
||T1||/||T2|| : 0.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.058239 |
| 3 3 | 1 1 | 13 | | 0.058234 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.965216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.016917
Printed all double excitations greater than 0.199283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4538 %
Double Excitation Contribution (+/-): 0.1586 % / 1.3876 %
||T1||/||T2|| : 7.9797
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 | | 0.419337 |
| 1 1 | 2 2 | 7 | | 0.338234 |
| 5 5 | 1 1 | 15 | | 0.815803 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.040225 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.040225 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.045417 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.045416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9345 %
Double Excitation Contribution (+/-): 0.8253 % / 1.2402 %
||T1||/||T2|| : 6.8858
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 | | 0.785073 |
| 1 1 | 2 2 | 7 | | -0.426967 |
| 2 2 | 1 1 | 11 | | -0.270383 |
| 3 3 | 1 1 | 13 | | -0.270379 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.065010 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045733 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028744
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839437 22.842244
2 0.872156 23.732581
3 0.960444 26.135001
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.276823319047111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7229 %
Double Excitation Contribution (+/-): 0.0683 % / 99.2087 %
||T1||/||T2|| : 0.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.058555 |
| 3 3 | 1 1 | 13 | | 0.058554 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.965117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.017005
Printed all double excitations greater than 0.199276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4589 %
Double Excitation Contribution (+/-): 0.1582 % / 1.3829 %
||T1||/||T2|| : 7.9930
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 | | 0.419252 |
| 1 1 | 2 2 | 7 | | 0.338177 |
| 5 5 | 1 1 | 15 | | 0.815912 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.040116 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.040116 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.045305 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.045305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9622 %
Double Excitation Contribution (+/-): 0.7988 % / 1.2389 %
||T1||/||T2|| : 6.9335
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 | | 0.785586 |
| 1 1 | 2 2 | 7 | | -0.427149 |
| 2 2 | 1 1 | 11 | | -0.269657 |
| 3 3 | 1 1 | 13 | | -0.269654 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.063184 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045711 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028550
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= 0.872156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841293 22.892749
2 0.872261 23.735420
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= 0.872261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841291 22.892691
2 0.872261 23.735420
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.365006288521556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7398 %
Double Excitation Contribution (+/-): 0.0683 % / 99.1919 %
||T1||/||T2|| : 0.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.059267 |
| 3 3 | 1 1 | 13 | | 0.059267 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.964927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.017203
Printed all double excitations greater than 0.199259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4697 %
Double Excitation Contribution (+/-): 0.1577 % / 1.3726 %
||T1||/||T2|| : 8.0216
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 | | 0.419163 |
| 1 1 | 2 2 | 7 | | 0.338133 |
| 5 5 | 1 1 | 15 | | 0.816055 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.039895 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.039895 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.045027 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.045027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024741
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.841291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841917 22.909737
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.841917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841905 22.909395
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.395362137333152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7415 %
Double Excitation Contribution (+/-): 0.0683 % / 99.1902 %
||T1||/||T2|| : 0.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.059336 |
| 3 3 | 1 1 | 13 | | 0.059336 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.964887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.017222
Printed all double excitations greater than 0.199257
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.998442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5402266074 14.7003137752
2 0.8544852012 23.2517251120
3 0.9252537763 25.1774359991
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.697040345677820
@@ 2 2 -108.382781751892651
@@ 2 3 -108.312013176789591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5480 %
Double Excitation Contribution : 16.4520 %
||T1||/||T2|| : 2.2535
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 | | 0.905082 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.289972 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.167011 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.129192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.182809
Printed all double excitations greater than 0.081122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9359 %
Double Excitation Contribution : 91.0641 %
||T1||/||T2|| : 0.3133
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 | | -0.116518 |
| 6 5 | 1 1 | 11 | | 0.270231 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.569697 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.201459 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.693559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.059786
Printed all double excitations greater than 0.190855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2486 %
Double Excitation Contribution : 97.7514 %
||T1||/||T2|| : 0.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.042054 |
| 2 1 | 1 2 | 3 | | -0.122490 |
| 6 5 | 1 1 | 11 | | 0.069253 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.434800 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211915 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.817566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.029991
Printed all double excitations greater than 0.197739
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.925254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540404 14.705151
2 0.856734 23.312916
3 0.927332 25.233974
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.927332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540400 14.705042
2 0.856677 23.311378
3 0.927274 25.232413
Converged root to diff. 0.000057 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.309992822526283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7098 %
Double Excitation Contribution : 16.2902 %
||T1||/||T2|| : 2.2669
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 | | 0.905979 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.288323 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.165982 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.128372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.182986
Printed all double excitations greater than 0.080722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8923 %
Double Excitation Contribution : 91.1077 %
||T1||/||T2|| : 0.3124
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 | | -0.118543 |
| 6 5 | 1 1 | 11 | | 0.268520 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.570890 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.200863 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.692701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.059640
Printed all double excitations greater than 0.190901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3574 %
Double Excitation Contribution : 97.6426 %
||T1||/||T2|| : 0.1554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.043068 |
| 2 1 | 1 2 | 3 | | -0.126498 |
| 6 5 | 1 1 | 11 | | 0.069187 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.434330 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211390 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.817022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.030708
Printed all double excitations greater than 0.197629
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= 0.856677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540566 14.709562
2 0.858750 23.367779
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= 0.858750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540563 14.709458
2 0.858696 23.366310
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.378570827906032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8544 %
Double Excitation Contribution : 16.1456 %
||T1||/||T2|| : 2.2790
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 | | 0.906781 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.286842 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.165074 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.127603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.183144
Printed all double excitations greater than 0.080363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8539 %
Double Excitation Contribution : 91.1461 %
||T1||/||T2|| : 0.3117
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 | | -0.120358 |
| 6 5 | 1 1 | 11 | | 0.266962 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.571833 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.200534 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.691962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.059511
Printed all double excitations greater than 0.190941
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541259 14.728403
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541258 14.728369
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.696009319341144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4189 %
Double Excitation Contribution : 15.5811 %
||T1||/||T2|| : 2.3277
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 | | 0.909902 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.280955 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.161529 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.124579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.183760
Printed all double excitations greater than 0.078946
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.945948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4484941128 12.2041456196
2 0.7788387715 21.1932810488
3 0.8438242176 22.9616249904
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.788772840295735
@@ 2 2 -108.458428181612021
@@ 2 3 -108.393442735519685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7918 %
Double Excitation Contribution (+/-): 0.2830 % / 1.9252 %
||T1||/||T2|| : 6.6548
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 | | 0.978042 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045086 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040565 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.087870 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6214 %
Double Excitation Contribution (+/-): 21.2396 % / 76.1390 %
||T1||/||T2|| : 0.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.034981 |
| 2 1 | 1 2 | 3 | | -0.138030 |
| 2 1 | 2 2 | 4 | | 0.040584 |
| 4 3 | 1 1 | 10 | | -0.034981 |
| 6 5 | 1 1 | 11 | | -0.049257 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.576430 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.447493 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.603323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.032382
Printed all double excitations greater than 0.197361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7702 %
Double Excitation Contribution (+/-): 35.6056 % / 60.6242 %
||T1||/||T2|| : 0.1979
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 | | 0.189270 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.580225 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.546504 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.520222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.038834
Printed all double excitations greater than 0.196194
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.843824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448579 12.206463
2 0.781750 21.272513
3 0.847278 23.055617
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448583 12.206577
2 0.781658 21.269989
3 0.847166 23.052547
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448583 12.206573
2 0.781661 21.270071
3 0.847169 23.052647
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.390097740177808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8145 %
Double Excitation Contribution (+/-): 0.2807 % / 1.9048 %
||T1||/||T2|| : 6.6900
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 | | 0.978166 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044826 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040315 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.087205 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.044081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6953 %
Double Excitation Contribution (+/-): 20.9797 % / 76.3250 %
||T1||/||T2|| : 0.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.035108 |
| 2 1 | 1 2 | 3 | | -0.140473 |
| 2 1 | 2 2 | 4 | | 0.040656 |
| 4 3 | 1 1 | 10 | | -0.035108 |
| 6 5 | 1 1 | 11 | | -0.049423 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.575931 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.444659 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.605605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.032835
Printed all double excitations greater than 0.197286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7038 %
Double Excitation Contribution (+/-): 35.7623 % / 60.5339 %
||T1||/||T2|| : 0.1961
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 | | 0.187461 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.581357 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.548132 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.517407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.038491
Printed all double excitations greater than 0.196261
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= 0.781661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448629 12.207825
2 0.783427 21.318144
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= 0.783427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448632 12.207891
2 0.783382 21.316906
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.453885047756117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8273 %
Double Excitation Contribution (+/-): 0.2795 % / 1.8932 %
||T1||/||T2|| : 6.7101
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 | | 0.978238 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044695 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040194 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.086829 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.043858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7399 %
Double Excitation Contribution (+/-): 20.8258 % / 76.4343 %
||T1||/||T2|| : 0.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.035182 |
| 2 1 | 1 2 | 3 | | -0.141959 |
| 2 1 | 2 2 | 4 | | 0.040702 |
| 4 3 | 1 1 | 10 | | -0.035182 |
| 6 5 | 1 1 | 11 | | -0.049468 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.575805 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.442972 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.606850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.033105
Printed all double excitations greater than 0.197241
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448914 12.215571
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448914 12.215578
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 -108.788352695434227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8868 %
Double Excitation Contribution (+/-): 0.2732 % / 1.8400 %
||T1||/||T2|| : 6.8061
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 | | 0.978566 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.043984 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.039503 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.085065 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.042876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029073
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.998442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5402266074 14.7003137752
2 0.8544852012 23.2517251120
3 0.9252537763 25.1774359991
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.697040345677806
@@ 3 2 -108.382781751892651
@@ 3 3 -108.312013176789591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5480 %
Double Excitation Contribution : 16.4520 %
||T1||/||T2|| : 2.2535
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 | | 0.905082 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.167011 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.289972 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.129192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.182809
Printed all double excitations greater than 0.081122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9359 %
Double Excitation Contribution : 91.0641 %
||T1||/||T2|| : 0.3133
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 | | -0.116518 |
| 7 5 | 1 1 | 11 | | 0.270231 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.569697 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.693559 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.201459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.059786
Printed all double excitations greater than 0.190855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2486 %
Double Excitation Contribution : 97.7514 %
||T1||/||T2|| : 0.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.042054 |
| 3 1 | 1 2 | 3 | | -0.122490 |
| 7 5 | 1 1 | 11 | | 0.069253 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211915 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.434800 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.817566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.029991
Printed all double excitations greater than 0.197739
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.925254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540404 14.705151
2 0.856734 23.312916
3 0.927332 25.233974
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.927332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540400 14.705042
2 0.856677 23.311378
3 0.927274 25.232413
Converged root to diff. 0.000057 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.309992822526297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7098 %
Double Excitation Contribution : 16.2902 %
||T1||/||T2|| : 2.2669
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 | | 0.905979 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.165982 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.288323 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.128372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.182986
Printed all double excitations greater than 0.080722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8923 %
Double Excitation Contribution : 91.1077 %
||T1||/||T2|| : 0.3124
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 | | -0.118543 |
| 7 5 | 1 1 | 11 | | 0.268520 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.570890 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.692701 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.200863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.059640
Printed all double excitations greater than 0.190901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3574 %
Double Excitation Contribution : 97.6426 %
||T1||/||T2|| : 0.1554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.043068 |
| 3 1 | 1 2 | 3 | | -0.126498 |
| 7 5 | 1 1 | 11 | | 0.069187 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211390 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.434330 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.817022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.030708
Printed all double excitations greater than 0.197629
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= 0.856677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540566 14.709562
2 0.858750 23.367779
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= 0.858750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540563 14.709458
2 0.858696 23.366310
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.378570827906032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8544 %
Double Excitation Contribution : 16.1456 %
||T1||/||T2|| : 2.2790
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 | | 0.906781 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.165074 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.286842 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.127603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.183144
Printed all double excitations greater than 0.080363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8539 %
Double Excitation Contribution : 91.1461 %
||T1||/||T2|| : 0.3117
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 | | -0.120358 |
| 7 5 | 1 1 | 11 | | 0.266962 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.571833 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.691962 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.200534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.059511
Printed all double excitations greater than 0.190941
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541259 14.728403
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541258 14.728369
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.696009319341144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4189 %
Double Excitation Contribution : 15.5811 %
||T1||/||T2|| : 2.3277
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 | | 0.909902 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.161529 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.280955 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.124579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.183760
Printed all double excitations greater than 0.078946
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.945948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4484941128 12.2041456196
2 0.7788387715 21.1932810488
3 0.8438242176 22.9616249904
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.788772840295735
@@ 3 2 -108.458428181612007
@@ 3 3 -108.393442735519685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7918 %
Double Excitation Contribution (+/-): 0.2830 % / 1.9252 %
||T1||/||T2|| : 6.6548
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 | | 0.978042 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.087870 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.045086 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040565 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6214 %
Double Excitation Contribution (+/-): 21.2396 % / 76.1390 %
||T1||/||T2|| : 0.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.034981 |
| 3 1 | 1 2 | 3 | | -0.138030 |
| 3 1 | 2 2 | 4 | | 0.040584 |
| 4 2 | 1 1 | 5 | | -0.034981 |
| 7 5 | 1 1 | 11 | | -0.049257 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.576430 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.447493 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.603323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.032382
Printed all double excitations greater than 0.197361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7702 %
Double Excitation Contribution (+/-): 35.6056 % / 60.6242 %
||T1||/||T2|| : 0.1979
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 | | 0.189270 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.546504 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.580225 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.520222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.038834
Printed all double excitations greater than 0.196194
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.843824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448579 12.206463
2 0.781750 21.272513
3 0.847278 23.055617
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448583 12.206577
2 0.781658 21.269989
3 0.847166 23.052547
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448583 12.206573
2 0.781661 21.270071
3 0.847169 23.052647
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.390097740177808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8145 %
Double Excitation Contribution (+/-): 0.2807 % / 1.9048 %
||T1||/||T2|| : 6.6900
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 | | 0.978166 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.087205 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.044826 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040315 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.044081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6953 %
Double Excitation Contribution (+/-): 20.9797 % / 76.3250 %
||T1||/||T2|| : 0.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.035108 |
| 3 1 | 1 2 | 3 | | -0.140473 |
| 3 1 | 2 2 | 4 | | 0.040656 |
| 4 2 | 1 1 | 5 | | -0.035108 |
| 7 5 | 1 1 | 11 | | -0.049423 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.575931 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.444659 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.605605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.032835
Printed all double excitations greater than 0.197286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7038 %
Double Excitation Contribution (+/-): 35.7623 % / 60.5339 %
||T1||/||T2|| : 0.1961
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 | | 0.187461 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.548132 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.581357 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.517407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.038491
Printed all double excitations greater than 0.196261
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= 0.781661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448629 12.207825
2 0.783427 21.318144
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= 0.783427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448632 12.207891
2 0.783382 21.316906
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.453885047756117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8273 %
Double Excitation Contribution (+/-): 0.2795 % / 1.8932 %
||T1||/||T2|| : 6.7101
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 | | 0.978238 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.086829 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.044695 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040194 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.043858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7399 %
Double Excitation Contribution (+/-): 20.8258 % / 76.4343 %
||T1||/||T2|| : 0.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.035182 |
| 3 1 | 1 2 | 3 | | -0.141959 |
| 3 1 | 2 2 | 4 | | 0.040702 |
| 4 2 | 1 1 | 5 | | -0.035182 |
| 7 5 | 1 1 | 11 | | -0.049468 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.575805 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.442972 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.606850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.033105
Printed all double excitations greater than 0.197241
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448914 12.215571
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448914 12.215578
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 -108.788352695434227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8868 %
Double Excitation Contribution (+/-): 0.2732 % / 1.8400 %
||T1||/||T2|| : 6.8061
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 | | 0.978566 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.085065 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.043984 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.039503 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.042876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029073
*******************************************************************************
--------------------------
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= 1.048571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7935492340 21.5935730970
2 0.9797179370 26.6594812002
3 0.9894712375 26.9248820084
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.443717719064779
@@ 4 2 -108.257549016138555
@@ 4 3 -108.247795715603374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2368 %
Double Excitation Contribution : 99.7632 %
||T1||/||T2|| : 0.0487
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 | | -0.043315 |
| 8 5 | 1 1 | 7 | | 0.021548 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.393932 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.895739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.009732
Printed all double excitations greater than 0.199763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7063 %
Double Excitation Contribution : 98.2937 %
||T1||/||T2|| : 0.1318
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 | | 0.089863 |
| 3 2 | 1 1 | 3 | | 0.089863 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.306385 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.598288 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.238093 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.238093 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.598288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.026125
Printed all double excitations greater than 0.198286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5820 %
Double Excitation Contribution : 81.4180 %
||T1||/||T2|| : 0.4777
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 | | 0.300971 |
| 3 2 | 1 1 | 3 | | 0.300971 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.595001 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.595001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.086214
Printed all double excitations greater than 0.180464
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.989471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795401 21.643969
2 0.981634 26.711607
3 0.990437 26.951173
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795372 21.643166
2 0.981603 26.710785
3 0.990422 26.950756
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.246844859216338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2384 %
Double Excitation Contribution : 99.7616 %
||T1||/||T2|| : 0.0489
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 | | -0.043419 |
| 8 5 | 1 1 | 7 | | 0.021703 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.396146 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.894776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.009766
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9567 %
Double Excitation Contribution : 98.0433 %
||T1||/||T2|| : 0.1413
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 | | 0.096474 |
| 3 2 | 1 1 | 3 | | 0.096474 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.301790 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.600988 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.230962 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.230962 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.600988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.027977
Printed all double excitations greater than 0.198034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8725 %
Double Excitation Contribution : 81.1275 %
||T1||/||T2|| : 0.4823
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 | | 0.303425 |
| 3 2 | 1 1 | 3 | | 0.303425 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.596461 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.596461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.086885
Printed all double excitations greater than 0.180142
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795642 21.650510
2 0.981882 26.718373
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795633 21.650279
2 0.981873 26.718136
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.255393483780793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2387 %
Double Excitation Contribution : 99.7613 %
||T1||/||T2|| : 0.0489
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 | | -0.043435 |
| 8 5 | 1 1 | 7 | | 0.021725 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.396425 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.894655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.009771
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9672 %
Double Excitation Contribution : 98.0328 %
||T1||/||T2|| : 0.1417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.096744 |
| 3 2 | 1 1 | 3 | | 0.096744 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.301038 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.601128 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.230940 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.230940 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.601128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.028051
Printed all double excitations greater than 0.198023
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.795633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800934 21.794535
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800793 21.790691
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800797 21.790794
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.436469980419432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2433 %
Double Excitation Contribution : 99.7567 %
||T1||/||T2|| : 0.0494
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 | | -0.043736 |
| 8 5 | 1 1 | 7 | | 0.022142 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.402309 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.892055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.009865
Printed all double excitations greater than 0.199757
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.967562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7635660214 20.7776883776
2 0.8392830244 22.8380528366
3 0.8904799261 24.2311914015
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.473700931722377
@@ 4 2 -108.397983928751373
@@ 4 3 -108.346787026963796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0021 %
Double Excitation Contribution (+/-): 0.5675 % / 99.4304 %
||T1||/||T2|| : 0.0046
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 | | 0.003030 |
| 2 3 | 2 1 | 6 | | 0.001121 |
| 3 2 | 1 1 | 3 | | -0.003030 |
| 3 2 | 2 1 | 4 | | -0.001121 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.388933 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.893200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.000914
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7226 %
Double Excitation Contribution (+/-): 0.0684 % / 99.2090 %
||T1||/||T2|| : 0.0853
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 | | -0.058538 |
| 3 2 | 1 1 | 3 | | -0.058538 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.462954 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.502176 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.502176 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.462954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.017001
Printed all double excitations greater than 0.199276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1885 %
Double Excitation Contribution (+/-): 0.2482 % / 97.5633 %
||T1||/||T2|| : 0.1496
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 | | 0.101668 |
| 3 2 | 1 1 | 3 | | -0.101668 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.448214 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.492562 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492562 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.029587
Printed all double excitations greater than 0.197799
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.890480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765929 20.841988
2 0.840915 22.882462
3 0.892500 24.286148
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.892500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765869 20.840348
2 0.840873 22.881330
3 0.892449 24.284784
Converged root to diff. 0.000050 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.344817520549242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0019 %
Double Excitation Contribution (+/-): 0.5692 % / 99.4289 %
||T1||/||T2|| : 0.0044
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 | | 0.002887 |
| 2 3 | 2 1 | 6 | | 0.001132 |
| 3 2 | 1 1 | 3 | | -0.002887 |
| 3 2 | 2 1 | 4 | | -0.001132 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.391577 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.892139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.000877
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7355 %
Double Excitation Contribution (+/-): 0.0683 % / 99.1962 %
||T1||/||T2|| : 0.0861
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 | | -0.059085 |
| 3 2 | 1 1 | 3 | | -0.059085 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.462902 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.502065 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.502065 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.462902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.017152
Printed all double excitations greater than 0.199263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2663 %
Double Excitation Contribution (+/-): 0.2455 % / 97.4882 %
||T1||/||T2|| : 0.1523
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 | | 0.103508 |
| 3 2 | 1 1 | 3 | | -0.103508 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.447436 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.493699 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493699 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.447436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.030109
Printed all double excitations greater than 0.197721
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767381 20.881490
2 0.841928 22.910032
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.841928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767350 20.880662
2 0.841907 22.909457
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.395359869943164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0018 %
Double Excitation Contribution (+/-): 0.5699 % / 99.4282 %
||T1||/||T2|| : 0.0043
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 | | 0.002802 |
| 2 3 | 2 1 | 6 | | 0.001140 |
| 3 2 | 1 1 | 3 | | -0.002802 |
| 3 2 | 2 1 | 4 | | -0.001140 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.393181 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.891493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.000856
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7452 %
Double Excitation Contribution (+/-): 0.0683 % / 99.1865 %
||T1||/||T2|| : 0.0866
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 | | -0.059490 |
| 3 2 | 1 1 | 3 | | -0.059490 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.462855 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.502006 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.502006 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.462855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.017265
Printed all double excitations greater than 0.199253
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.769441 20.937552
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.769441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.769384 20.935993
Converged root to diff. 0.000057 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.467883341700940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0017 %
Double Excitation Contribution (+/-): 0.5712 % / 99.4271 %
||T1||/||T2|| : 0.0041
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 | | 0.002680 |
| 2 3 | 2 1 | 6 | | 0.001149 |
| 3 2 | 1 1 | 3 | | -0.002680 |
| 3 2 | 2 1 | 4 | | -0.001149 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.395359 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.890605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.000825
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.847499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4647571867 12.6466863703
2 0.6685134709 18.1911769065
3 0.8450360834 22.9946015374
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.772509766456267
@@ 5 2 -108.568753482194694
@@ 5 3 -108.392230869679040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4071 %
Double Excitation Contribution : 3.5929 %
||T1||/||T2|| : 5.1801
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 | | 0.689326 |
| 7 3 | 1 1 | 16 | | -0.689326 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077912 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.044031 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.077912 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.044031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196374
Printed all double excitations greater than 0.037910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5674 %
Double Excitation Contribution : 3.4326 %
||T1||/||T2|| : 5.3040
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 | | 0.674170 |
| 7 3 | 1 1 | 16 | | 0.674170 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.069045 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047289 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.069045 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196537
Printed all double excitations greater than 0.037054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7169 %
Double Excitation Contribution : 7.2831 %
||T1||/||T2|| : 3.5680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.955530 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.080571 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.101386 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.101386 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060159 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.056269 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.060159 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.056269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.192579
Printed all double excitations greater than 0.053975
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= 0.845036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464769 12.646995
2 0.668538 18.191855
3 0.845040 22.994695
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.392227443544087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4071 %
Double Excitation Contribution : 3.5929 %
||T1||/||T2|| : 5.1801
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 | | 0.689326 |
| 7 3 | 1 1 | 16 | | -0.689326 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077912 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.044031 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.077912 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.044031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196374
Printed all double excitations greater than 0.037910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5674 %
Double Excitation Contribution : 3.4326 %
||T1||/||T2|| : 5.3040
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 | | 0.674170 |
| 7 3 | 1 1 | 16 | | 0.674170 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.069046 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047290 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.069046 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196537
Printed all double excitations greater than 0.037054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7181 %
Double Excitation Contribution : 7.2819 %
||T1||/||T2|| : 3.5683
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 | | 0.955536 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.080560 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.101377 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.101377 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060152 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.056268 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.060152 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.056268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053970
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= 0.668538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465552 12.668305
2 0.670261 18.238736
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= 0.670261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465545 12.668116
2 0.670246 18.238331
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.567020596459912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4424 %
Double Excitation Contribution : 3.5576 %
||T1||/||T2|| : 5.2066
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 | | 0.689434 |
| 7 3 | 1 1 | 16 | | -0.689434 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076914 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043869 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.076914 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.043869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5949 %
Double Excitation Contribution : 3.4051 %
||T1||/||T2|| : 5.3262
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 | | 0.674090 |
| 7 3 | 1 1 | 16 | | 0.674090 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.068175 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047174 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.068175 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196565
Printed all double excitations greater than 0.036906
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466332 12.689531
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466329 12.689457
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.770937983580069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4764 %
Double Excitation Contribution : 3.5236 %
||T1||/||T2|| : 5.2326
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 | | 0.689538 |
| 7 3 | 1 1 | 16 | | -0.689538 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075954 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043712 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.075954 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.043712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037543
*******************************************************************************
--------------------------
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= 0.794926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3649024998 9.9295021220
2 0.4119476235 11.2096650575
3 0.7894795258 21.4828307019
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.872364453280611
@@ 5 2 -108.825319329605819
@@ 5 3 -108.447787427327327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4814 %
Double Excitation Contribution (+/-): 0.1289 % / 0.3897 %
||T1||/||T2|| : 13.8500
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 | | 0.694159 |
| 7 3 | 1 1 | 16 | | 0.694159 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003655 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003655 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004635 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005080 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004635 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005080 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004122 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002885 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003509 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003297 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003598 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005521 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008281 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003189 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005829 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011243 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008959 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002939 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006560 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004042 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003175 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004122 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003509 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003189 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005829 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008959 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009985 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002885 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011243 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003297 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003598 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005521 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008281 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010729 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003544 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002939 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004505 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005152 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004505 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006560 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004042 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003175 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005152 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004380 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004663 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003253 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005248 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003430 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007480 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007480 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011175 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003476 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011175 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006055 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003537 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003353 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004066 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003123 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004285 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003589 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003026 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005691 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002914 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003154 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004280 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005602 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005960 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010884 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003475 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003375 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012279 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003668 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004604 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010884 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003154 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008013 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005229 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004380 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004663 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003253 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005248 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011175 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003430 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003589 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007480 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011175 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003476 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006055 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003537 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003353 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004066 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007480 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004285 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003123 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003026 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005691 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010884 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003154 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003375 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012279 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003668 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004604 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004280 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005602 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003475 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005960 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010884 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002914 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003154 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008013 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005229 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003509 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003509 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003544 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009985 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4557 %
Double Excitation Contribution (+/-): 0.0932 % / 0.4512 %
||T1||/||T2|| : 13.5172
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 | | -0.696751 |
| 7 3 | 1 1 | 16 | | 0.696751 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003809 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003809 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004478 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005094 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004478 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005094 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004449 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012970 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004158 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003162 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003051 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003713 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003470 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003393 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005328 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008184 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003314 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006605 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011073 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013858 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004386 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006150 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004320 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003226 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004449 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003713 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003314 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006605 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007147 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004227 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012970 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011073 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003086 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004158 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003162 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003051 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003470 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003393 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005328 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008184 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003250 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013858 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004386 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003086 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004335 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004955 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004335 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006150 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004320 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003226 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004955 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004491 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004739 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003293 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005197 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003423 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007377 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003172 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011381 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003525 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004723 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005783 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003704 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003658 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003108 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004178 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003747 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002987 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005548 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003002 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004515 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003778 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005849 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004012 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006104 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003764 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010672 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005294 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003180 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003851 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012812 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003712 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004672 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003320 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004122 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005147 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004491 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004739 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003293 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005197 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004723 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003423 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003747 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007377 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003172 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011381 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003525 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005783 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003704 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003658 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004178 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003108 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002987 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005294 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005548 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004515 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004012 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010672 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003320 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004122 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003851 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012812 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003712 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004672 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003778 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005849 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003180 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006104 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003002 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003764 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005147 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004728 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006701 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003216 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004412 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004068 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004063 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006943 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003565 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004728 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006701 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003216 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004412 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007147 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004068 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004227 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004063 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006943 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003250 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.002951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1519 %
Double Excitation Contribution (+/-): 0.3157 % / 3.5324 %
||T1||/||T2|| : 4.9987
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 | | 0.952882 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046551 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046551 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.101700 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.101700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196114
Printed all double excitations greater than 0.039233
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= 0.789480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364911 9.929736
2 0.411962 11.210046
3 0.789474 21.482683
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.447792846740171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4814 %
Double Excitation Contribution (+/-): 0.1289 % / 0.3897 %
||T1||/||T2|| : 13.8501
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 | | 0.694158 |
| 7 3 | 1 1 | 16 | | 0.694158 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003655 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003655 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004635 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005080 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004635 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005080 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004122 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002885 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003509 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003297 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003598 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005521 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008281 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003189 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005829 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011243 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008959 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002939 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006560 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004042 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003175 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004122 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003509 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003189 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005829 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008959 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009985 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002885 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011243 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003297 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003598 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005521 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008281 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010729 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003544 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002939 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004505 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005152 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004505 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006560 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004042 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003175 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005152 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004380 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004663 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003253 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005248 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003430 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007480 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007480 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011175 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003476 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011175 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006055 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003537 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003353 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004066 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003123 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004285 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003588 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003026 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005691 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002914 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003154 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004280 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005602 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005960 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010884 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003476 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003375 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012279 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003668 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004604 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010884 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003154 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008013 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005229 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004380 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004663 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003253 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005248 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011175 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003430 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003588 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007480 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011175 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003476 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006055 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003537 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003353 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004066 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007480 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004285 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003123 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003026 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005691 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010884 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003154 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003375 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012279 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003668 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004604 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004280 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005602 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003476 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005960 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010884 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002914 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003154 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008013 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005229 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003509 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003509 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003544 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009985 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4557 %
Double Excitation Contribution (+/-): 0.0932 % / 0.4512 %
||T1||/||T2|| : 13.5172
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 | | -0.696751 |
| 7 3 | 1 1 | 16 | | 0.696751 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003809 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003809 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004478 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005094 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004478 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005094 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004449 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012970 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004158 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003162 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003051 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003713 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003470 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003393 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005328 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008184 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003314 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006605 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011073 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013858 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004386 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006150 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004320 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003226 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004449 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003713 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003314 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006605 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007147 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004227 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012970 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011073 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003086 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004158 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003162 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003051 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003470 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003393 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005328 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008184 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003250 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013858 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004386 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003086 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004335 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004955 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004335 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006150 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004320 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003226 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004955 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004491 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004739 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003293 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005197 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003423 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007377 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003172 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011381 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003525 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004723 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005783 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003704 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003658 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003108 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004178 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003747 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002987 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005548 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003002 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004515 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003778 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005849 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004012 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006104 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003764 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010672 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005294 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003180 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003851 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012812 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003712 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004672 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003320 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004122 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005147 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004491 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004739 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003293 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005197 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004723 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003423 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003747 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007377 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003172 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011381 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003525 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005783 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003704 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003658 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004178 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003108 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002987 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005294 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005548 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004515 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004012 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010672 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003320 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004122 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003851 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012812 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003712 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004672 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003778 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005849 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003180 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006104 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003002 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003764 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005147 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004728 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006701 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003216 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004412 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004068 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004063 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006943 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003565 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004728 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006701 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003216 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004412 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007147 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004068 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004227 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004063 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006943 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003250 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.002951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1519 %
Double Excitation Contribution (+/-): 0.3157 % / 3.5324 %
||T1||/||T2|| : 4.9987
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 | | 0.952882 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046551 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046551 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.101700 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.101700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196114
Printed all double excitations greater than 0.039233
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= 0.411962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365540 9.946848
2 0.412905 11.235711
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= 0.412905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365539 9.946816
2 0.412903 11.235660
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.824364028206432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4846 %
Double Excitation Contribution (+/-): 0.1283 % / 0.3871 %
||T1||/||T2|| : 13.8930
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 | | 0.694112 |
| 7 3 | 1 1 | 16 | | 0.694112 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003659 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003659 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004636 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005080 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004636 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005080 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004102 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003501 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003283 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003584 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005503 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008257 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003127 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005754 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011156 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008870 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002948 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006542 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004038 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003169 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004102 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003501 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003127 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005754 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008870 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010004 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011156 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003283 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003584 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005503 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008257 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010673 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003531 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002948 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004516 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005160 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004516 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006542 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004038 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003169 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005160 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004375 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004656 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003225 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005244 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003412 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007466 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007466 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011153 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003472 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011153 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006010 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003517 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003348 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004064 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003117 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004258 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003582 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003025 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005696 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002913 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003155 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004234 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005560 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005934 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010868 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003472 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003307 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012177 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003653 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004581 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010868 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003155 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008005 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005227 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004375 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004656 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003225 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005244 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011153 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003412 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003582 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007466 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011153 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003472 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006010 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003517 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003348 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004064 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007466 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004258 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003117 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003025 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005696 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010868 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003155 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003307 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012177 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003653 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004581 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004234 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005560 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003472 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005934 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010868 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002913 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003155 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008005 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005227 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003501 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003501 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003531 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010004 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.002872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4585 %
Double Excitation Contribution (+/-): 0.0924 % / 0.4491 %
||T1||/||T2|| : 13.5523
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 | | -0.696725 |
| 7 3 | 1 1 | 16 | | 0.696725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003814 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003814 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004481 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005097 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004481 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005097 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004436 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013029 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004124 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003148 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003030 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003706 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003457 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003379 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005313 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008163 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003246 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006535 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010984 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013812 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004380 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006129 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004318 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003221 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004436 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003706 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003246 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006535 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007055 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004193 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013029 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010984 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003090 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004124 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003148 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003030 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003457 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003379 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005313 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008163 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003236 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013812 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004380 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003090 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004344 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004962 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004344 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006129 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004318 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003221 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004962 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004487 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004733 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003267 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005195 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003406 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007362 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003173 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011358 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003523 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004713 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005748 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003687 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003654 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003102 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004159 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003742 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002987 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005553 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003001 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004513 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003736 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005810 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004010 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006081 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003760 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010650 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005287 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003177 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003783 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012718 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003702 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004652 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003324 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004120 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005143 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004487 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004733 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003267 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005195 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004713 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003406 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003742 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007362 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003173 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011358 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003523 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005748 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003687 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003654 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004159 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003102 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002987 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005287 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005553 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004513 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004010 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010650 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003324 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004120 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003783 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012718 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003702 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004652 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003736 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005810 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003177 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006081 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003001 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003760 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005143 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004723 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006687 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003215 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004399 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004046 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004057 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006929 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003551 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004723 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006687 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003215 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004399 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007055 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004046 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004193 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004057 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006929 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003236 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002944
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365611 9.948780
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.871655998627460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4849 %
Double Excitation Contribution (+/-): 0.1282 % / 0.3868 %
||T1||/||T2|| : 13.8978
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 | | 0.694110 |
| 7 3 | 1 1 | 16 | | 0.694110 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003657 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003657 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004634 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005078 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004634 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005078 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004097 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003499 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003280 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003584 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005502 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008252 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003125 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005748 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011151 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008866 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002949 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006541 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004038 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003168 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004097 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003499 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003125 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005748 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008866 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010003 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011151 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003280 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003584 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005502 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008252 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010667 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003529 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002949 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004516 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005159 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004516 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006541 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004038 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003168 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005159 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004372 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004655 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003223 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005243 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003410 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007465 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007465 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011151 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003472 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011151 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006007 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003516 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003346 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004064 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003116 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004255 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003580 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003025 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005696 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002913 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003154 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004231 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005559 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005933 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010866 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003468 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003305 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012169 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003652 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004579 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010866 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003154 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008001 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005227 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004372 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004655 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003223 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005243 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011151 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003410 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003580 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007465 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011151 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003472 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006007 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003516 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003346 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004064 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007465 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004255 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003116 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003025 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005696 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010866 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003154 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003305 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012169 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003652 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004579 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004231 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005559 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003468 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005933 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010866 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002913 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003154 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008001 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005227 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003499 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003499 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003529 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010003 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.002871
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.016276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4056267882 11.0376663803
2 0.9218436744 25.0846424063
3 0.9533492738 25.9419533761
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.831640164879232
@@ 6 2 -108.315423278681905
@@ 6 3 -108.283917679290767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0304 %
Double Excitation Contribution : 6.9696 %
||T1||/||T2|| : 3.6535
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 | | 0.955546 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054604 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.170232 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108576 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192905
Printed all double excitations greater than 0.052800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8472 %
Double Excitation Contribution : 17.1528 %
||T1||/||T2|| : 2.1977
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 | | 0.880773 |
| 6 1 | 1 1 | 1 | | 0.197761 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.287007 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.102986 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.150395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.182041
Printed all double excitations greater than 0.082832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7486 %
Double Excitation Contribution : 66.2514 %
||T1||/||T2|| : 0.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.124968 |
| 5 2 | 1 1 | 7 | | 0.384012 |
| 6 1 | 1 1 | 1 | | -0.394727 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.546108 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | -0.180318 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | -0.508949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.116187
Printed all double excitations greater than 0.162790
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.953349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405691 11.039405
2 0.922265 25.096120
3 0.954744 25.979911
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.954744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405690 11.039382
2 0.922257 25.095884
3 0.954714 25.979097
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.282552678792172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0650 %
Double Excitation Contribution : 6.9350 %
||T1||/||T2|| : 3.6633
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 | | 0.955729 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054543 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169711 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108207 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5143 %
Double Excitation Contribution : 16.4857 %
||T1||/||T2|| : 2.2507
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 | | 0.885761 |
| 6 1 | 1 1 | 1 | | 0.193166 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.278899 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.081513 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.103776 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.143723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.182772
Printed all double excitations greater than 0.081205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3321 %
Double Excitation Contribution : 66.6679 %
||T1||/||T2|| : 0.7071
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 | | -0.126387 |
| 5 2 | 1 1 | 7 | | 0.372558 |
| 6 1 | 1 1 | 1 | | -0.399581 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.549544 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | -0.180514 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | -0.509869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.115468
Printed all double excitations greater than 0.163301
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405723 11.040291
2 0.922460 25.101416
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405723 11.040288
2 0.922459 25.101384
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.314808050530374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0821 %
Double Excitation Contribution : 6.9179 %
||T1||/||T2|| : 3.6681
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 | | 0.955820 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054524 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169450 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108016 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192958
Printed all double excitations greater than 0.052604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8246 %
Double Excitation Contribution : 16.1754 %
||T1||/||T2|| : 2.2764
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 | | 0.888090 |
| 6 1 | 1 1 | 1 | | 0.190911 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.275023 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.081617 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.104041 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.140637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.183112
Printed all double excitations greater than 0.080437
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406261 11.054920
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406260 11.054909
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 -108.831006494664621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3045 %
Double Excitation Contribution : 6.6955 %
||T1||/||T2|| : 3.7330
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 | | 0.956998 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054179 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.166073 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105566 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.061141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.193189
Printed all double excitations greater than 0.051751
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.968271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3497337797 9.5167402503
2 0.8847809579 24.0761145883
3 0.9023705666 24.5547521864
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.887533173418035
@@ 6 2 -108.352485995161217
@@ 6 3 -108.334896386548877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6097 %
Double Excitation Contribution (+/-): 0.2657 % / 1.1246 %
||T1||/||T2|| : 8.4219
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 | | 0.982497 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034505 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061363 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033818 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1860 %
Double Excitation Contribution (+/-): 11.4520 % / 49.3620 %
||T1||/||T2|| : 0.8027
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 | | -0.598270 |
| 6 1 | 1 1 | 1 | | -0.131688 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.465662 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.327055 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.489952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.125197
Printed all double excitations greater than 0.155967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4367 %
Double Excitation Contribution (+/-): 0.8062 % / 5.7571 %
||T1||/||T2|| : 3.7731
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 | | 0.934207 |
+-----------------------------------------------------------------------------+
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.126439 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.075204 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.166221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193325
Printed all double excitations greater than 0.051238
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349819 9.519058
2 0.886333 24.118359
3 0.902875 24.568469
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349819 9.519059
2 0.886323 24.118075
3 0.902872 24.568396
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.334394991548621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6151 %
Double Excitation Contribution (+/-): 0.2647 % / 1.1201 %
||T1||/||T2|| : 8.4385
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 | | 0.982526 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034427 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061182 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033718 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.7327 %
Double Excitation Contribution (+/-): 10.7233 % / 46.5439 %
||T1||/||T2|| : 0.8638
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 | | -0.629174 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.453691 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.316223 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.473776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.130741
Printed all double excitations greater than 0.151350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9053 %
Double Excitation Contribution (+/-): 0.9120 % / 6.1827 %
||T1||/||T2|| : 3.6187
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 | | 0.930241 |
| 6 1 | 1 1 | 1 | | -0.193667 |
+-----------------------------------------------------------------------------+
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.126265 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.081704 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.176045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192775
Printed all double excitations greater than 0.053272
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= 0.886323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349821 9.519117
2 0.886692 24.128106
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= 0.886692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349821 9.519118
2 0.886686 24.127954
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.350580922983909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6153 %
Double Excitation Contribution (+/-): 0.2647 % / 1.1200 %
||T1||/||T2|| : 8.4390
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 | | 0.982527 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034426 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061176 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033717 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.6498 %
Double Excitation Contribution (+/-): 10.5313 % / 45.8188 %
||T1||/||T2|| : 0.8801
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 | | -0.636921 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.450542 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.313305 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.469544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.132136
Printed all double excitations greater than 0.150133
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350475 9.536916
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350475 9.536915
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 -108.886791754535864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6524 %
Double Excitation Contribution (+/-): 0.2580 % / 1.0896 %
||T1||/||T2|| : 8.5561
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 | | 0.982722 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033867 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059910 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032985 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023217
*******************************************************************************
--------------------------
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= 1.016276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4056267882 11.0376663803
2 0.9218436744 25.0846424063
3 0.9533492738 25.9419533761
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.831640164879218
@@ 7 2 -108.315423278681905
@@ 7 3 -108.283917679290767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0304 %
Double Excitation Contribution : 6.9696 %
||T1||/||T2|| : 3.6535
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 | | 0.955546 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054604 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108576 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.170232 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192905
Printed all double excitations greater than 0.052800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8472 %
Double Excitation Contribution : 17.1528 %
||T1||/||T2|| : 2.1977
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 | | 0.880773 |
| 7 1 | 1 1 | 1 | | 0.197761 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.287007 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.150395 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.102986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.182041
Printed all double excitations greater than 0.082832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7486 %
Double Excitation Contribution : 66.2514 %
||T1||/||T2|| : 0.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.124968 |
| 5 3 | 1 1 | 8 | | 0.384012 |
| 7 1 | 1 1 | 1 | | -0.394727 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | -0.180318 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.546108 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | -0.508949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.116187
Printed all double excitations greater than 0.162790
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.953349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405691 11.039405
2 0.922265 25.096120
3 0.954744 25.979911
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.954744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405690 11.039382
2 0.922257 25.095884
3 0.954714 25.979097
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.282552678792172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0650 %
Double Excitation Contribution : 6.9350 %
||T1||/||T2|| : 3.6633
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 | | 0.955729 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054543 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108207 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169711 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5143 %
Double Excitation Contribution : 16.4857 %
||T1||/||T2|| : 2.2507
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 | | 0.885761 |
| 7 1 | 1 1 | 1 | | 0.193166 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.278899 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.081513 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.143723 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.103776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.182772
Printed all double excitations greater than 0.081205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3321 %
Double Excitation Contribution : 66.6679 %
||T1||/||T2|| : 0.7071
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 | | -0.126387 |
| 5 3 | 1 1 | 8 | | 0.372558 |
| 7 1 | 1 1 | 1 | | -0.399581 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | -0.180514 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.549544 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | -0.509869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.115468
Printed all double excitations greater than 0.163301
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405723 11.040291
2 0.922460 25.101416
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405723 11.040288
2 0.922459 25.101384
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.314808050530374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0821 %
Double Excitation Contribution : 6.9179 %
||T1||/||T2|| : 3.6681
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 | | 0.955820 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054524 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108016 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169450 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192958
Printed all double excitations greater than 0.052604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8246 %
Double Excitation Contribution : 16.1754 %
||T1||/||T2|| : 2.2764
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 | | 0.888090 |
| 7 1 | 1 1 | 1 | | 0.190911 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.275023 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.081617 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.140637 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.104041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.183112
Printed all double excitations greater than 0.080437
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406261 11.054920
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406260 11.054909
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 -108.831006494664621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3045 %
Double Excitation Contribution : 6.6955 %
||T1||/||T2|| : 3.7330
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 | | 0.956998 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054179 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105566 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.166073 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.061141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.193189
Printed all double excitations greater than 0.051751
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.968271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3497337797 9.5167402503
2 0.8847809579 24.0761145883
3 0.9023705666 24.5547521864
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.887533173418035
@@ 7 2 -108.352485995161217
@@ 7 3 -108.334896386548891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6097 %
Double Excitation Contribution (+/-): 0.2657 % / 1.1246 %
||T1||/||T2|| : 8.4219
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 | | 0.982497 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033818 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061363 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034505 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1860 %
Double Excitation Contribution (+/-): 11.4520 % / 49.3620 %
||T1||/||T2|| : 0.8027
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 | | -0.598270 |
| 7 1 | 1 1 | 1 | | -0.131688 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.327055 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.465662 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.489952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.125197
Printed all double excitations greater than 0.155967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4367 %
Double Excitation Contribution (+/-): 0.8062 % / 5.7571 %
||T1||/||T2|| : 3.7731
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 | | 0.934207 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.075204 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.166221 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.126439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193325
Printed all double excitations greater than 0.051238
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349819 9.519058
2 0.886333 24.118359
3 0.902875 24.568469
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349819 9.519059
2 0.886323 24.118075
3 0.902872 24.568396
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.334394991548621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6151 %
Double Excitation Contribution (+/-): 0.2647 % / 1.1201 %
||T1||/||T2|| : 8.4385
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 | | 0.982526 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033718 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061182 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034427 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.7327 %
Double Excitation Contribution (+/-): 10.7233 % / 46.5439 %
||T1||/||T2|| : 0.8638
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 | | -0.629174 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.316223 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.453691 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.473776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.130741
Printed all double excitations greater than 0.151350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9053 %
Double Excitation Contribution (+/-): 0.9120 % / 6.1827 %
||T1||/||T2|| : 3.6187
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 | | 0.930241 |
| 7 1 | 1 1 | 1 | | -0.193667 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.081704 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.176045 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.126265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192775
Printed all double excitations greater than 0.053272
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= 0.886323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349821 9.519117
2 0.886692 24.128106
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= 0.886692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349821 9.519118
2 0.886686 24.127954
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.350580922983909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6153 %
Double Excitation Contribution (+/-): 0.2647 % / 1.1200 %
||T1||/||T2|| : 8.4390
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 | | 0.982527 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033717 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061176 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034426 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.6498 %
Double Excitation Contribution (+/-): 10.5313 % / 45.8188 %
||T1||/||T2|| : 0.8801
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 | | -0.636921 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.313305 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.450542 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.469544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.132136
Printed all double excitations greater than 0.150133
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350475 9.536916
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350475 9.536915
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 -108.886791754535864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6524 %
Double Excitation Contribution (+/-): 0.2580 % / 1.0896 %
||T1||/||T2|| : 8.5561
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 | | 0.982722 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032985 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059910 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033867 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023217
*******************************************************************************
--------------------------
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= 1.101617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4514755466 12.2852745591
2 0.4634004257 12.6097670270
3 1.0017360230 27.2586237996
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.785791406538394
@@ 8 2 -108.773866527399647
@@ 8 3 -108.235530930076550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9876 %
Double Excitation Contribution : 2.0124 %
||T1||/||T2|| : 6.9780
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 | | 0.693785 |
| 7 2 | 1 1 | 3 | | -0.693785 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006982 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006982 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008495 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009740 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008495 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009740 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012941 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008871 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015102 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014291 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010285 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020915 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013973 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014843 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007017 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013063 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008278 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008278 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014843 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007017 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012941 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008871 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010285 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020915 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015102 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014291 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013973 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013063 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009401 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008290 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009401 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008290 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008893 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009671 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006784 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010126 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022102 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006037 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014786 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022102 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011358 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007601 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008353 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014786 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006478 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006245 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005943 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009127 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007937 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006325 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010564 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010564 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009127 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007937 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021852 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021852 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006325 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010840 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008893 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009671 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006784 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010126 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006037 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014786 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014786 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022102 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022102 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011358 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007601 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008353 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006478 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006245 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005943 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009127 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007937 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006325 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007937 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010564 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010564 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009127 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021852 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006325 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021852 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010840 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.014245 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009407 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006004 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020543 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008871 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006159 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013973 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006676 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016126 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012254 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008150 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006573 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012941 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009107 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017190 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018763 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010567 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012941 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.014245 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008871 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013973 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010567 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009107 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017190 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009407 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006004 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006159 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006676 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016126 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008150 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006573 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020543 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018763 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.005674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3446 %
Double Excitation Contribution : 3.6554 %
||T1||/||T2|| : 5.1339
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 | | 0.689132 |
| 7 2 | 1 1 | 3 | | 0.689132 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079699 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.044273 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079699 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.044273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0227 %
Double Excitation Contribution : 99.9773 %
||T1||/||T2|| : 0.0151
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 | | 0.010542 |
| 7 2 | 1 1 | 3 | | -0.010542 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682232 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.003017
Printed all double excitations greater than 0.199977
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= 1.001736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451914 12.297210
2 0.463971 12.625306
3 1.004854 27.343478
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= 1.004854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451902 12.296868
2 0.463955 12.624858
3 1.004760 27.340920
Converged root to diff. 0.000094 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.232506603633567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9892 %
Double Excitation Contribution : 2.0108 %
||T1||/||T2|| : 6.9807
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 | | 0.693782 |
| 7 2 | 1 1 | 3 | | -0.693782 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006985 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006985 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008495 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009747 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008495 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009747 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012932 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008865 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015120 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014332 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010301 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020944 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013966 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014833 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007023 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013053 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008281 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008281 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014833 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007023 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012932 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008865 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010301 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020944 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015120 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014332 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013966 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013053 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009406 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008299 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009406 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008299 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008888 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009667 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006765 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010122 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022090 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006031 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014780 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022090 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011333 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007589 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008353 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014780 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006463 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006246 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005938 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009128 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007935 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006325 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010559 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010559 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009128 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007935 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021843 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021843 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006325 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010839 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008888 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009667 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006765 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010122 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006031 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014780 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014780 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022090 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022090 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011333 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007589 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008353 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006463 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006246 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005938 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009128 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007935 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006325 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007935 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010559 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010559 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009128 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021843 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006325 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021843 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010839 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.014190 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009369 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005993 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020515 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008865 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006145 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013966 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006664 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016108 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012239 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008145 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006569 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012932 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009039 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017229 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018736 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010617 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012932 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.014190 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008865 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013966 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010617 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009039 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017229 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009369 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005993 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006145 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006664 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016108 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008145 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006569 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020515 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018736 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.005672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3711 %
Double Excitation Contribution : 3.6289 %
||T1||/||T2|| : 5.1533
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 | | 0.689213 |
| 7 2 | 1 1 | 3 | | 0.689213 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078944 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.044168 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078944 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.044168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0222 %
Double Excitation Contribution : 99.9778 %
||T1||/||T2|| : 0.0149
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 | | 0.010426 |
| 7 2 | 1 1 | 3 | | -0.010426 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682257 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.002978
Printed all double excitations greater than 0.199978
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= 0.463955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453780 12.347984
2 0.466337 12.689680
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= 0.466337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453774 12.347806
2 0.466329 12.689455
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.770938051982100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9955 %
Double Excitation Contribution : 2.0045 %
||T1||/||T2|| : 6.9920
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 | | 0.693747 |
| 7 2 | 1 1 | 3 | | -0.693747 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007003 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007003 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008503 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009765 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008503 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009765 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012895 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008830 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015232 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014479 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010398 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021039 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013928 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014810 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007046 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013028 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008289 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008289 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014810 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007046 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012895 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008830 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010398 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021039 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015232 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014479 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013928 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013028 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009430 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008333 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009430 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008333 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008871 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009652 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006687 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010118 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022045 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006012 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014747 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022045 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011230 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007528 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008341 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014747 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006427 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006250 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005911 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009131 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007933 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006327 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010542 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010542 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009131 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007933 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021805 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021805 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006327 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010835 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008871 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009652 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006687 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010118 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006012 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014747 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014747 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022045 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022045 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011230 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007528 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008341 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006427 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006250 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005911 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009131 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007933 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006327 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007933 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010542 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010542 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009131 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021805 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006327 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021805 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010835 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.013926 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009183 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005929 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020428 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008830 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006069 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013928 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006630 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016041 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012185 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008136 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006553 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012895 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008703 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017375 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018646 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010815 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012895 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.013926 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008830 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013928 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010815 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008703 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017375 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009183 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005929 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006069 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006630 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016041 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008136 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006553 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020428 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018646 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.005663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4765 %
Double Excitation Contribution : 3.5235 %
||T1||/||T2|| : 5.2327
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 | | 0.689539 |
| 7 2 | 1 1 | 3 | | 0.689539 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.075945 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.043717 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.075945 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.043717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037542
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453808 12.348742
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.783459033848914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9955 %
Double Excitation Contribution : 2.0045 %
||T1||/||T2|| : 6.9920
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 | | 0.693747 |
| 7 2 | 1 1 | 3 | | -0.693747 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007003 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007003 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008503 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009765 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008503 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009765 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012895 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008830 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015232 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014479 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010398 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021039 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013928 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014810 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007046 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013028 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008289 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008289 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014810 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007046 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012895 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008830 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010398 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021039 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015232 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014479 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013928 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013028 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009430 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008333 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009430 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008333 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008871 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009652 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006687 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010118 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022045 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006012 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014747 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022045 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011230 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007528 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008341 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014747 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006427 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006250 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005911 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009131 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007933 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006327 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010542 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010542 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009131 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007933 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021805 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021805 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006327 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010835 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008871 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009652 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006687 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010118 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006012 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014747 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014747 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022045 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022045 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011230 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007528 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008341 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006427 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006250 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005911 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009131 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007933 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006327 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007933 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010542 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010542 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009131 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021805 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006327 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021805 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010835 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.013926 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009183 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005929 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020428 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008830 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006069 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013928 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006630 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016041 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012185 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008136 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006553 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012895 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008703 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017375 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018646 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010815 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012895 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.013926 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008830 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013928 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010815 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008703 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017375 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009183 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005929 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006069 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006630 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016041 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008136 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006553 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020428 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018646 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.005663
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.921788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4115703214 11.1993981446
2 0.4414214881 12.0116897111
3 0.8424783128 22.9250010580
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.825696631724412
@@ 8 2 -108.795845465011396
@@ 8 3 -108.394788640314545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4547 %
Double Excitation Contribution (+/-): 0.0934 % / 0.4519 %
||T1||/||T2|| : 13.5044
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 | | 0.696763 |
| 7 2 | 1 1 | 3 | | 0.696763 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003807 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003807 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004478 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005092 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004478 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005092 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003716 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004984 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006416 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008283 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008504 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003989 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003212 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007240 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004016 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004016 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003989 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003212 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003716 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007180 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008283 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004239 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008504 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004984 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006416 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003257 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007240 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004952 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004331 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004952 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004331 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004493 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004741 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003303 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005199 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011389 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003429 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003748 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003171 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004726 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003526 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005794 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003711 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003660 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004154 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007382 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004187 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003110 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005545 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003319 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004122 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005297 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004516 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003794 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005863 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004013 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006111 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004064 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003182 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003873 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012849 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003718 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004680 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010679 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003002 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005148 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003766 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004493 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004741 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003303 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005199 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003429 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003171 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007382 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004726 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003526 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011389 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005794 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003711 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003660 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004154 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003110 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004187 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003748 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005545 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004516 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004013 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003002 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003766 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005297 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003873 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012849 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003718 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004680 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003794 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005863 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003182 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006111 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010679 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003319 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004122 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004064 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005148 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003340 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006631 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004173 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003165 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010205 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004454 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003217 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004418 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003059 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006947 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003475 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003398 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005335 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008192 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006158 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004320 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003228 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004730 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006706 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006897 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005949 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006318 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005021 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004454 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004730 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006706 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003340 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006631 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003217 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004418 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006947 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007180 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004239 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005021 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006897 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005949 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004173 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003165 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003059 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003475 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003398 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005335 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008192 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004320 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003228 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003257 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010205 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006318 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.1189 % / 0.9446 %
||T1||/||T2|| : 9.6452
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 | | 0.696888 |
| 7 2 | 1 1 | 3 | | -0.696888 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040481 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.022494 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040481 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.022494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1877 %
Double Excitation Contribution (+/-): 0.4347 % / 98.3776 %
||T1||/||T2|| : 0.1096
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 | | -0.065092 |
| 8 1 | 1 2 | 2 | | 0.087210 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.688589 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.688589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.021796
Printed all double excitations greater than 0.198809
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= 0.842478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411815 11.206056
2 0.441798 12.021948
3 0.844263 22.973557
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= 0.844263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411810 11.205927
2 0.441792 12.021771
3 0.844224 22.972509
Converged root to diff. 0.000039 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.393042755270855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4554 %
Double Excitation Contribution (+/-): 0.0932 % / 0.4514 %
||T1||/||T2|| : 13.5134
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 | | 0.696759 |
| 7 2 | 1 1 | 3 | | 0.696759 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003808 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003808 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004479 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005093 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004479 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005093 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003713 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004985 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006425 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008277 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008508 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003987 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003213 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007233 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004016 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004016 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003987 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003213 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003713 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007153 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008277 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004230 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008508 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004985 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006425 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003254 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007233 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004955 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004333 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004955 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004333 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004491 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004740 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003295 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005197 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011382 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003424 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003749 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003171 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004724 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003526 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005786 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003708 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003658 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004153 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007377 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004185 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003110 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005546 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003319 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004122 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005295 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004515 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003782 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005852 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004012 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006106 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004063 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003181 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003853 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012828 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003717 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004676 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010672 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003001 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005147 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003764 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004491 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004740 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003295 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005197 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003424 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003171 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007377 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004724 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003526 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011382 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005786 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003708 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003658 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004153 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003110 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004185 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003749 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005546 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004515 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004012 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003001 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003764 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005295 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003853 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012828 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003717 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004676 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003782 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005852 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003181 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006106 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010672 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003319 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004122 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004063 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005147 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003324 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006619 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004168 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003161 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010196 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004451 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003215 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004414 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003055 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006944 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003471 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003394 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005333 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008187 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006152 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004320 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003226 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004728 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006702 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006872 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005959 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006311 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005031 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004451 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004728 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006702 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003324 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006619 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003215 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004414 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006944 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007153 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004230 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005031 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006872 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005959 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004168 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003161 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003055 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003471 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003394 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005333 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008187 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004320 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003226 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003254 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010196 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006311 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.002952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9422 %
Double Excitation Contribution (+/-): 0.1188 % / 0.9390 %
||T1||/||T2|| : 9.6714
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 | | 0.696899 |
| 7 2 | 1 1 | 3 | | -0.696900 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040199 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.022450 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040199 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.022450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1932 %
Double Excitation Contribution (+/-): 0.4330 % / 98.3737 %
||T1||/||T2|| : 0.1099
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 | | -0.065299 |
| 8 1 | 1 2 | 2 | | 0.087379 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.688572 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.688572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.021847
Printed all double excitations greater than 0.198803
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= 0.441792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412838 11.233904
2 0.443394 12.065374
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= 0.443394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412835 11.233816
2 0.443390 12.065257
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.793876907600577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4583 %
Double Excitation Contribution (+/-): 0.0925 % / 0.4492 %
||T1||/||T2|| : 13.5497
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 | | 0.696726 |
| 7 2 | 1 1 | 3 | | 0.696726 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003814 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003814 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004481 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005097 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004481 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005097 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003707 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005003 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006457 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008269 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008523 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003979 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003220 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007212 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004015 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004015 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003979 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003220 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003707 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007061 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008269 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004196 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008523 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005003 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006457 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003237 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007212 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004962 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004344 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004962 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004344 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004487 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004733 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003268 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005196 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011360 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003408 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003742 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003172 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004713 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003523 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005751 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003688 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003655 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004153 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007363 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004161 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003103 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005553 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003324 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004120 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005287 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004513 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003738 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005813 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004010 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006083 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004057 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003177 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003787 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012724 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003703 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004653 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010651 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003001 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005143 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003760 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004487 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004733 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003268 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005196 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003408 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003172 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007363 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004713 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003523 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011360 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005751 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003688 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003655 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004153 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003103 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004161 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003742 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005553 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004513 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004010 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003001 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003760 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005287 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003787 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012724 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003703 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004653 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003738 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005813 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003177 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006083 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010651 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003324 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004120 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004057 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005143 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003250 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006540 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004127 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003148 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010155 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004438 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003215 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004400 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003032 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006930 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003458 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003380 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005314 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008164 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006130 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004318 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003221 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004724 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006688 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006768 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005998 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006285 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005072 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004438 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004724 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006688 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003250 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006540 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003215 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004400 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006930 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007061 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004196 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005072 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006768 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005998 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004127 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003148 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003032 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003458 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003380 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005314 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008164 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004318 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003221 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003237 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010155 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006285 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9662 %
Double Excitation Contribution (+/-): 0.1178 % / 0.9160 %
||T1||/||T2|| : 9.7843
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 | | 0.696946 |
| 7 2 | 1 1 | 3 | | -0.696946 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039041 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.022270 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039041 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.022270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020335
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412896 11.235476
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.824370791907413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4583 %
Double Excitation Contribution (+/-): 0.0925 % / 0.4492 %
||T1||/||T2|| : 13.5497
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 | | 0.696726 |
| 7 2 | 1 1 | 3 | | 0.696726 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003814 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003814 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004481 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005097 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004481 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005097 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003707 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005003 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006457 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008269 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008523 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003979 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003220 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007212 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004015 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004015 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003979 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003220 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003707 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007061 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008269 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004196 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008523 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005003 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006457 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003237 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007212 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004962 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004344 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004962 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004344 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004487 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004733 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003268 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005196 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011360 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003408 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003742 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003172 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004713 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003523 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005751 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003688 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003655 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004153 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007363 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004161 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003103 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005553 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003324 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004120 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005287 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004513 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003738 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005813 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004010 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006083 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004057 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003177 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003787 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012724 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003703 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004653 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010651 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003001 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005143 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003760 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004487 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004733 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003268 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005196 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003408 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003172 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007363 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004713 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003523 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011360 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005751 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003688 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003655 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004153 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003103 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004161 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003742 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005553 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004513 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004010 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003001 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003760 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005287 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003787 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012724 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003703 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004653 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003738 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005813 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003177 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006083 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010651 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003324 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004120 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004057 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005143 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003250 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006540 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004127 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003148 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010155 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004438 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003215 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004400 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003032 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006930 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003458 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003380 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005314 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008164 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006130 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004318 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003221 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004724 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006688 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006768 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005998 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006285 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005072 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004438 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004724 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006688 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003250 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006540 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003215 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004400 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006930 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007061 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004196 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005072 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006768 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005998 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004127 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003148 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003032 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003458 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003380 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005314 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008164 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004318 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003221 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003237 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010155 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006285 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002944
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9340482108
Total MP2 energy: -109.2191245080
Total CC2 energy: -109.2223127536
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9544427 | 25.97171 | 209475.952 | 94.94 |
| ^1Ag | 2 | 0.9938836 | 27.04495 | 218132.225 | 95.72 |
| ^1Ag | 3 | 1.0768522 | 29.30264 | 236341.736 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8794846 | 23.93199 | 193024.560 | 99.26 |
| ^3Ag | 2 | 0.9635681 | 26.22002 | 211478.752 | 98.73 |
| ^3Ag | 3 | 1.0056610 | 27.36543 | 220717.077 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5610703 | 15.26750 | 123140.689 | 94.36 |
| ^1B3u | 2 | 1.0039571 | 27.31906 | 220343.114 | 95.70 |
| ^1B3u | 3 | 1.0726365 | 29.18792 | 235416.496 | 98.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4547044 | 12.37314 | 99796.089 | 98.82 |
| ^3B3u | 2 | 0.9789765 | 26.63931 | 214860.501 | 98.73 |
| ^3B3u | 3 | 1.0327929 | 28.10372 | 226671.834 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5610703 | 15.26750 | 123140.689 | 94.36 |
| ^1B2u | 2 | 1.0039571 | 27.31906 | 220343.114 | 95.70 |
| ^1B2u | 3 | 1.0726365 | 29.18792 | 235416.496 | 98.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4547044 | 12.37314 | 99796.089 | 98.82 |
| ^3B2u | 2 | 0.9789765 | 26.63931 | 214860.501 | 98.73 |
| ^3B2u | 3 | 1.0327929 | 28.10372 | 226671.834 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0803155 | 29.39688 | 237101.839 | 97.12 |
| ^1B1g | 2 | 1.0833311 | 29.47894 | 237763.682 | 97.38 |
| ^1B1g | 3 | 1.7027450 | 46.33405 | 373709.339 | 12.28 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0574168 | 28.77377 | 232076.157 | 99.30 |
| ^3B1g | 2 | 1.0837884 | 29.49138 | 237864.064 | 99.19 |
| ^3B1g | 3 | 1.7215293 | 46.84520 | 377832.004 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4807862 | 13.08286 | 105520.379 | 98.21 |
| ^1B1u | 2 | 0.6905047 | 18.78959 | 151548.257 | 97.91 |
| ^1B1u | 3 | 0.8456655 | 23.01173 | 185602.127 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3776948 | 10.27760 | 82894.424 | 99.61 |
| ^3B1u | 2 | 0.4221092 | 11.48617 | 92642.250 | 99.59 |
| ^3B1u | 3 | 0.7987183 | 21.73423 | 175298.409 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4098864 | 11.15358 | 89959.658 | 96.06 |
| ^1B2g | 2 | 0.9490450 | 25.82483 | 208291.308 | 97.07 |
| ^1B2g | 3 | 1.1008316 | 29.95515 | 241604.617 | 94.71 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3539547 | 9.63160 | 77684.072 | 99.04 |
| ^3B2g | 2 | 0.9222677 | 25.09618 | 202414.364 | 99.20 |
| ^3B2g | 3 | 1.0819855 | 29.44232 | 237468.362 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4098864 | 11.15358 | 89959.658 | 96.06 |
| ^1B3g | 2 | 0.9490450 | 25.82483 | 208291.308 | 97.07 |
| ^1B3g | 3 | 1.1008316 | 29.95515 | 241604.617 | 94.71 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3539547 | 9.63160 | 77684.072 | 99.04 |
| ^3B3g | 2 | 0.9222677 | 25.09618 | 202414.364 | 99.20 |
| ^3B3g | 3 | 1.0819855 | 29.44232 | 237468.362 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4623479 | 12.58113 | 101473.638 | 98.58 |
| ^1Au | 2 | 0.4807861 | 13.08286 | 105520.353 | 98.21 |
| ^1Au | 3 | 1.2893751 | 35.08568 | 282985.114 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4221099 | 11.48619 | 92642.406 | 99.59 |
| ^3Au | 2 | 0.4595200 | 12.50417 | 100852.977 | 99.44 |
| ^3Au | 3 | 1.2726755 | 34.63126 | 279319.993 | 98.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.2678700809
2 ^1Ag -108.2284291968
3 ^1Ag -108.1454605593
1 ^3Ag -108.3428281359
2 ^3Ag -108.2587446516
3 ^3Ag -108.2166517465
1 ^1B3u -108.6612424844
2 ^1B3u -108.2183556473
3 ^1B3u -108.1496762633
1 ^3B3u -108.7676083107
2 ^3B3u -108.2433362687
3 ^3B3u -108.1895198766
1 ^1B2u -108.6612424844
2 ^1B2u -108.2183556473
3 ^1B2u -108.1496762633
1 ^3B2u -108.7676083107
2 ^3B2u -108.2433362687
3 ^3B2u -108.1895198766
1 ^1B1g -108.1419972768
2 ^1B1g -108.1389816967
3 ^1B1g -107.5195677044
1 ^3B1g -108.1648959686
2 ^3B1g -108.1385243245
3 ^3B1g -107.5007834585
1 ^1B1u -108.7415265283
2 ^1B1u -108.5318080796
3 ^1B1u -108.3766472303
1 ^3B1u -108.8446179655
2 ^3B1u -108.8002036013
3 ^3B1u -108.4235944266
1 ^1B2g -108.8124263893
2 ^1B2g -108.2732677148
3 ^1B2g -108.1214811115
1 ^3B2g -108.8683580725
2 ^3B2g -108.3000450443
3 ^3B2g -108.1403272745
1 ^1B3g -108.8124263893
2 ^1B3g -108.2732677148
3 ^1B3g -108.1214811115
1 ^3B3g -108.8683580725
2 ^3B3g -108.3000450443
3 ^3B3g -108.1403272745
1 ^1Au -108.7599648348
2 ^1Au -108.7415266459
3 ^1Au -107.9329376889
1 ^3Au -108.8002028889
2 ^3Au -108.7627927734
3 ^3Au -107.9496372122
Total SCF energy: -108.9340482108
Total RSTAR energy: -109.2223127536
Total CCSD energy: -109.2273215107
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9027658 | 24.56551 | 198134.200 | 24.11 |
| ^1Ag | 2 | 0.9077304 | 24.70060 | 199223.788 | 3.46 |
| ^1Ag | 3 | 0.9575141 | 26.05528 | 210150.056 | 85.66 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8745372 | 23.79737 | 191938.738 | 98.78 |
| ^3Ag | 2 | 0.9613899 | 26.16075 | 211000.695 | 98.56 |
| ^3Ag | 3 | 1.0079768 | 27.42844 | 221225.334 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5456408 | 14.84764 | 119754.310 | 88.51 |
| ^1B3u | 2 | 0.9469398 | 25.76754 | 207829.269 | 14.89 |
| ^1B3u | 3 | 0.9984420 | 27.16899 | 219132.691 | 73.17 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4492558 | 12.22487 | 98600.249 | 98.33 |
| ^3B3u | 2 | 0.8674549 | 23.60465 | 190384.346 | 7.31 |
| ^3B3u | 3 | 0.9459479 | 25.74055 | 207611.572 | 4.67 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5456408 | 14.84764 | 119754.310 | 88.51 |
| ^1B2u | 2 | 0.9469398 | 25.76754 | 207829.269 | 14.89 |
| ^1B2u | 3 | 0.9984420 | 27.16899 | 219132.691 | 73.17 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4492558 | 12.22487 | 98600.249 | 98.33 |
| ^3B2u | 2 | 0.8674549 | 23.60465 | 190384.346 | 7.31 |
| ^3B2u | 3 | 0.9459479 | 25.74055 | 207611.572 | 4.67 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8854747 | 24.09499 | 194339.224 | 0.33 |
| ^1B1g | 2 | 1.0295029 | 28.01420 | 225949.777 | 60.32 |
| ^1B1g | 3 | 1.0485706 | 28.53306 | 230134.644 | 78.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8559374 | 23.29124 | 187856.545 | 0.00 |
| ^3B1g | 2 | 0.9110011 | 24.78960 | 199941.620 | 1.82 |
| ^3B1g | 3 | 0.9675616 | 26.32869 | 212355.223 | 8.87 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4714127 | 12.82779 | 103463.119 | 96.84 |
| ^1B1u | 2 | 0.6914766 | 18.81604 | 151761.576 | 97.00 |
| ^1B1u | 3 | 0.8474986 | 23.06161 | 186004.444 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3660918 | 9.96186 | 80347.856 | 99.51 |
| ^3B1u | 2 | 0.4149034 | 11.29010 | 91060.775 | 99.48 |
| ^3B1u | 3 | 0.7949256 | 21.63103 | 174465.995 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4073823 | 11.08544 | 89410.075 | 94.39 |
| ^1B2g | 2 | 0.9337020 | 25.40732 | 204923.902 | 93.05 |
| ^1B2g | 3 | 1.0162760 | 27.65428 | 223046.800 | 40.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3514867 | 9.56444 | 77142.410 | 98.84 |
| ^3B2g | 2 | 0.9087107 | 24.72728 | 199438.948 | 98.05 |
| ^3B2g | 3 | 0.9682713 | 26.34800 | 212510.986 | 26.28 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4073823 | 11.08544 | 89410.075 | 94.39 |
| ^1B3g | 2 | 0.9337020 | 25.40732 | 204923.902 | 93.05 |
| ^1B3g | 3 | 1.0162760 | 27.65428 | 223046.800 | 40.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3514867 | 9.56444 | 77142.410 | 98.84 |
| ^3B3g | 2 | 0.9087107 | 24.72728 | 199438.948 | 98.05 |
| ^3B3g | 3 | 0.9682713 | 26.34800 | 212510.986 | 26.28 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4574477 | 12.44779 | 100398.172 | 98.03 |
| ^1Au | 2 | 0.4714124 | 12.82778 | 103463.067 | 96.84 |
| ^1Au | 3 | 1.1016170 | 29.97652 | 241776.990 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4149035 | 11.29010 | 91060.785 | 99.48 |
| ^3Au | 2 | 0.4484249 | 12.20226 | 98417.878 | 99.10 |
| ^3Au | 3 | 0.9217880 | 25.08313 | 202309.088 | 1.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3245556625
2 ^1Ag -108.3195911323
3 ^1Ag -108.2698073930
1 ^3Ag -108.3527842626
2 ^3Ag -108.2659315968
3 ^3Ag -108.2193447111
1 ^1B3u -108.6816807200
2 ^1B3u -108.2803816764
3 ^1B3u -108.2288794942
1 ^3B3u -108.7780657144
2 ^3B3u -108.3598665942
3 ^3B3u -108.2813735780
1 ^1B2u -108.6816807200
2 ^1B2u -108.2803816764
3 ^1B2u -108.2288794942
1 ^3B2u -108.7780657144
2 ^3B2u -108.3598665942
3 ^3B2u -108.2813735780
1 ^1B1g -108.3418468438
2 ^1B1g -108.1978185668
3 ^1B1g -108.1787509080
1 ^3B1g -108.3713841058
2 ^3B1g -108.3163204485
3 ^3B1g -108.2597599135
1 ^1B1u -108.7559088509
2 ^1B1u -108.5358448871
3 ^1B1u -108.3798228990
1 ^3B1u -108.8612297393
2 ^3B1u -108.8124180857
3 ^3B1u -108.4323959378
1 ^1B2g -108.8199392315
2 ^1B2g -108.2936195045
3 ^1B2g -108.2110455020
1 ^3B2g -108.8758348274
2 ^3B2g -108.3186107939
3 ^3B2g -108.2590502041
1 ^1B3g -108.8199392315
2 ^1B3g -108.2936195045
3 ^1B3g -108.2110455020
1 ^3B3g -108.8758348274
2 ^3B3g -108.3186107939
3 ^3B3g -108.2590502041
1 ^1Au -108.7698737778
2 ^1Au -108.7559090859
3 ^1Au -108.1257044780
1 ^3Au -108.8124180421
2 ^3Au -108.7788966586
3 ^3Au -108.3055334712
Total SCF energy: -108.9340482108
Total RSTAR energy: -109.2273215107
Total CC3 energy: -109.2372669531
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8273226 | 22.51259 | 181576.311 | 2.57 |
| ^1Ag | 2 | 0.8373545 | 22.78558 | 183778.070 | 3.05 |
| ^1Ag | 3 | 0.9485593 | 25.81161 | 208184.693 | 87.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8419048 | 22.90940 | 184776.747 | 0.74 |
| ^3Ag | 2 | 0.8722607 | 23.73542 | 191439.086 | 98.47 |
| ^3Ag | 3 | 0.9604436 | 26.13500 | 210793.011 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5412576 | 14.72837 | 118792.319 | 84.42 |
| ^1B3u | 2 | 0.8586961 | 23.36631 | 188462.014 | 8.85 |
| ^1B3u | 3 | 0.9272741 | 25.23241 | 203513.146 | 2.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4489143 | 12.21558 | 98525.290 | 97.89 |
| ^3B3u | 2 | 0.7833819 | 21.31691 | 171932.453 | 2.74 |
| ^3B3u | 3 | 0.8471692 | 23.05265 | 185932.149 | 3.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5412576 | 14.72837 | 118792.319 | 84.42 |
| ^1B2u | 2 | 0.8586961 | 23.36631 | 188462.014 | 8.85 |
| ^1B2u | 3 | 0.9272741 | 25.23241 | 203513.146 | 2.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4489143 | 12.21558 | 98525.290 | 97.89 |
| ^3B2u | 2 | 0.7833819 | 21.31691 | 171932.453 | 2.74 |
| ^3B2u | 3 | 0.8471692 | 23.05265 | 185932.149 | 3.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8007970 | 21.79079 | 175754.619 | 0.24 |
| ^1B1g | 2 | 0.9818735 | 26.71814 | 215496.316 | 1.97 |
| ^1B1g | 3 | 0.9904221 | 26.95076 | 217372.522 | 18.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7693836 | 20.93599 | 168860.183 | 0.00 |
| ^3B1g | 2 | 0.8419071 | 22.90946 | 184777.245 | 0.75 |
| ^3B1g | 3 | 0.8924494 | 24.28478 | 195870.008 | 2.27 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4663290 | 12.68946 | 102347.378 | 96.48 |
| ^1B1u | 2 | 0.6702464 | 18.23833 | 147102.071 | 96.59 |
| ^1B1u | 3 | 0.8450395 | 22.99469 | 185464.733 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3656110 | 9.94878 | 80242.329 | 99.48 |
| ^3B1u | 2 | 0.4129029 | 11.23566 | 90621.716 | 99.46 |
| ^3B1u | 3 | 0.7894741 | 21.48268 | 173269.537 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4062605 | 11.05491 | 89163.864 | 93.30 |
| ^1B2g | 2 | 0.9224589 | 25.10138 | 202456.326 | 83.82 |
| ^1B2g | 3 | 0.9547143 | 25.97910 | 209535.561 | 33.33 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3504752 | 9.53692 | 76920.414 | 98.65 |
| ^3B2g | 2 | 0.8866860 | 24.12795 | 194605.088 | 43.65 |
| ^3B2g | 3 | 0.9028720 | 24.56840 | 198157.489 | 92.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4062605 | 11.05491 | 89163.864 | 93.30 |
| ^1B3g | 2 | 0.9224589 | 25.10138 | 202456.326 | 83.82 |
| ^1B3g | 3 | 0.9547143 | 25.97910 | 209535.561 | 33.33 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3504752 | 9.53692 | 76920.414 | 98.65 |
| ^3B3g | 2 | 0.8866860 | 24.12795 | 194605.088 | 43.65 |
| ^3B3g | 3 | 0.9028720 | 24.56840 | 198157.489 | 92.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4538079 | 12.34874 | 99599.325 | 98.00 |
| ^1Au | 2 | 0.4663289 | 12.68945 | 102347.363 | 96.48 |
| ^1Au | 3 | 1.0047603 | 27.34092 | 220519.405 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4128962 | 11.23548 | 90620.232 | 99.46 |
| ^3Au | 2 | 0.4433900 | 12.06526 | 97312.866 | 98.97 |
| ^3Au | 3 | 0.8442242 | 22.97251 | 185285.793 | 1.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4099443983
2 ^1Ag -108.3999124449
3 ^1Ag -108.2887076885
1 ^3Ag -108.3953621373
2 ^3Ag -108.3650062885
3 ^3Ag -108.2768233190
1 ^1B3u -108.6960093193
2 ^1B3u -108.3785708279
3 ^1B3u -108.3099928225
1 ^3B3u -108.7883526954
2 ^3B3u -108.4538850478
3 ^3B3u -108.3900977402
1 ^1B2u -108.6960093193
2 ^1B2u -108.3785708279
3 ^1B2u -108.3099928225
1 ^3B2u -108.7883526954
2 ^3B2u -108.4538850478
3 ^3B2u -108.3900977402
1 ^1B1g -108.4364699804
2 ^1B1g -108.2553934838
3 ^1B1g -108.2468448592
1 ^3B1g -108.4678833417
2 ^3B1g -108.3953598699
3 ^3B1g -108.3448175205
1 ^1B1u -108.7709379836
2 ^1B1u -108.5670205965
3 ^1B1u -108.3922274435
1 ^3B1u -108.8716559986
2 ^3B1u -108.8243640282
3 ^3B1u -108.4477928467
1 ^1B2g -108.8310064947
2 ^1B2g -108.3148080505
3 ^1B2g -108.2825526788
1 ^3B2g -108.8867917545
2 ^3B2g -108.3505809230
3 ^3B2g -108.3343949915
1 ^1B3g -108.8310064947
2 ^1B3g -108.3148080505
3 ^1B3g -108.2825526788
1 ^3B3g -108.8867917545
2 ^3B3g -108.3505809230
3 ^3B3g -108.3343949915
1 ^1Au -108.7834590338
2 ^1Au -108.7709380520
3 ^1Au -108.2325066036
1 ^3Au -108.8243707919
2 ^3Au -108.7938769076
3 ^3Au -108.3930427553
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1336.232 262.889
Date and time (Linux) : Wed Oct 9 09:11:54 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 16 seconds
Total wall time used in DALTON: 4 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 09:11:54 2019
Host name : nazare020.cluster
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