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BSE-PES/Data/diatomics/N2/DZ/n2_n2-30.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 08:29:35 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.50000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
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: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.645670 0.000000 1.000000 0.000000
IC 17.645670 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28640.40 MHz ( 0.955341 cm-1)
@ Nuclear repulsion energy : 16.333333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.02 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
-15.670204 -1.181936 -0.539785
Huckel EHT eigenvalues for symmetry : 2
-0.579397
Huckel EHT eigenvalues for symmetry : 3
-0.579397
Huckel EHT eigenvalues for symmetry : 5
-15.671289 -0.868177 -0.346210
Huckel EHT eigenvalues for symmetry : 6
-0.438003
Huckel EHT eigenvalues for symmetry : 7
-0.438003
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:29:35 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.506082324 1.44D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013930
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.603854998 1.81D-01 -9.78D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012261
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.606845231 5.50D-02 -2.99D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013053
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.607169717 1.05D-02 -3.24D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012555
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.607181466 2.00D-03 -1.17D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012622
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.607181943 2.66D-04 -4.77D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012604
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.607181951 2.62D-05 -7.81D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012605
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.607181951 1.75D-06 -7.48D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012604
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.607181951 2.05D-07 -2.84D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.607181951329 2.05D-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 -15.79681396 -1.19743025 -0.55554417 0.84361365 1.00996885
1.91419948 2.03767705 3.67178699
2 B3u -0.46401306 0.91295753 1.72262526
3 B2u -0.46401306 0.91295753 1.72262526
4 B1g 1.91419948
5 B1u -15.79618781 -0.90480135 0.23693552 0.85349455 1.29087197
2.07126619 3.01361492 4.04185965
6 B2g -0.00973828 0.99797070 2.45084444
7 B3g -0.00973828 0.99797070 2.45084444
8 Au 2.07126619
E(LUMO) : -0.00973828 au (symmetry 6)
- E(HOMO) : -0.46401306 au (symmetry 2)
------------------------------------------
gap : 0.45427479 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.607181951329
@ Nuclear repulsion: 16.333333333333
@ Electronic energy: -124.940515284662
@ Final gradient norm: 0.000000204612
Date and time (Linux) : Wed Oct 9 08:29:35 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7070 0.0030 0.0017 -0.3948 0.1222 0.0000 0.1261
2 N :s 0.0001 0.6769 0.2024 -1.6985 0.4543 0.0000 0.6503
3 N :s 0.0015 -0.0840 0.0916 2.2054 -0.4339 -0.0000 -0.5257
4 N :pz -0.0014 -0.1431 0.6607 -0.2717 -0.9352 -0.0000 -0.5144
5 N :pz 0.0010 0.0266 -0.0331 0.3487 1.1522 0.0000 0.4832
6 N :dxx -0.0005 -0.0036 0.0026 -0.1026 -0.0097 -0.3492 0.1789
7 N :dyy -0.0005 -0.0036 0.0026 -0.1026 -0.0097 0.3492 0.1789
8 N :dzz -0.0005 0.0133 -0.0223 -0.1468 0.1524 0.0000 -0.3520
Orbital 8
1 N :s 0.1905
2 N :s 2.0856
3 N :s -0.2379
4 N :pz 0.0290
5 N :pz -0.0620
6 N :dxx -0.5715
7 N :dyy -0.5715
8 N :dzz -0.4565
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6039 -1.0632 0.0395
2 N :px 0.0541 1.1221 0.0550
3 N :dxz -0.0292 0.0169 0.6599
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6039 -1.0632 0.0395
2 N :py 0.0541 1.1221 0.0550
3 N :dyz -0.0292 0.0169 0.6599
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6983
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0111 -0.0013 -0.1123 0.5795 -0.0000 0.2889
2 N :s -0.0001 0.7547 -0.3539 -0.5422 2.2442 0.0000 0.8351
3 N :s 0.0000 -0.0113 -0.4115 0.2213 -4.2651 0.0000 -2.4801
4 N :pz -0.0011 0.1762 0.6781 -0.9399 -0.3522 0.0000 0.1218
5 N :pz 0.0015 -0.0275 0.4847 1.5156 1.6890 -0.0000 1.2170
6 N :dxx -0.0004 -0.0003 -0.0045 -0.0281 0.1081 -0.3581 0.3571
7 N :dyy -0.0004 -0.0003 -0.0045 -0.0281 0.1081 0.3581 0.3571
8 N :dzz -0.0003 -0.0054 0.0126 -0.0819 0.1321 -0.0000 -0.5050
Orbital 8
1 N :s 0.1243
2 N :s 1.8953
3 N :s 0.7075
4 N :pz 0.1437
5 N :pz -0.4606
6 N :dxx -0.5746
7 N :dyy -0.5746
8 N :dzz -0.6463
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6638 -1.0436 0.0951
2 N :px 0.1483 1.4213 -0.2965
3 N :dxz 0.0096 0.0279 0.7886
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6638 -1.0436 0.0951
2 N :py 0.1483 1.4213 -0.2965
3 N :dyz 0.0096 0.0279 0.7886
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7162
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 08:29:35 2019
Host name : nazare078.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.1450602347000540
Iter. 1: Coupled cluster CC2 energy : -109.1427639413450095
Iter. 2: Coupled cluster CC2 energy : -109.1739092235367821
Iter. 3: Coupled cluster CC2 energy : -109.1828332303078781
Iter. 4: Coupled cluster CC2 energy : -109.1831310237086825
Iter. 5: Coupled cluster CC2 energy : -109.1832330756810165
Iter. 6: Coupled cluster CC2 energy : -109.1832250396804511
Iter. 7: Coupled cluster CC2 energy : -109.1832262671719320
Iter. 8: Coupled cluster CC2 energy : -109.1832271747976364
Iter. 9: Coupled cluster CC2 energy : -109.1832269595031875
Iter. 10: Coupled cluster CC2 energy : -109.1832270121332442
Iter. 11: Coupled cluster CC2 energy : -109.1832269881906115
Iter. 12: Coupled cluster CC2 energy : -109.1832269868063605
CC2 energy converged to within 0.10D-07 is -109.183226986806
Final 2-norm of the CC vector function: 2.81087652D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6071819513
Total MP2 energy: -109.1450602347
Total CC2 energy: -109.1832269868
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6457005522 17.5704058115
2 0.7968235526 21.6826718372
3 0.8326301096 22.6570178179
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.537526434570438
@@ 1 2 -108.386403434212781
@@ 1 3 -108.350596877176983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6183 %
Double Excitation Contribution : 15.3817 %
||T1||/||T2|| : 2.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.911669 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 968 | -0.080354 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.115864 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.116209 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.190701 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.116210 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.190713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.183976
Printed all double excitations greater than 0.078439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5044 %
Double Excitation Contribution : 66.4956 %
||T1||/||T2|| : 0.7098
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 | 16 | | 0.386466 |
| 3 3 | 1 1 | 18 | | 0.386454 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.354844 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.612379 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.354835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.115766
Printed all double excitations greater than 0.163090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4558 %
Double Excitation Contribution : 64.5442 %
||T1||/||T2|| : 0.7412
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 | 16 | | 0.417435 |
| 3 3 | 1 1 | 18 | | -0.417420 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.550084 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.550065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.119089
Printed all double excitations greater than 0.160679
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5881342544 16.0039471632
2 0.8372820469 22.7836034717
3 0.8409750810 22.8840960388
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.595092732418635
@@ 1 2 -108.345944939856707
@@ 1 3 -108.342251905855562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5197 %
Double Excitation Contribution (+/-): 1.4720 % / 3.0083 %
||T1||/||T2|| : 4.6174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.967746 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | 0.058594 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.068090 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.086603 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | 0.058594 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.068090 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.086603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.5924 %
Double Excitation Contribution (+/-): 36.4219 % / 0.9857 %
||T1||/||T2|| : 1.2935
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 | 16 | | -0.539731 |
| 3 3 | 1 1 | 18 | | -0.539731 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.594940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.158231
Printed all double excitations greater than 0.122323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4549 %
Double Excitation Contribution (+/-): 0.6358 % / 44.9094 %
||T1||/||T2|| : 1.0934
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 | 16 | | -0.517760 |
| 3 3 | 1 1 | 18 | | 0.517760 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.658274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.147587
Printed all double excitations greater than 0.134974
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.961
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4698036519 12.7840076738
2 0.9238272153 25.1386173003
3 0.9988284497 27.1795047046
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.713423334953063
@@ 2 2 -108.259399771463450
@@ 2 3 -108.184398537108322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5306 %
Double Excitation Contribution : 20.4694 %
||T1||/||T2|| : 1.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.880704 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.162130 |
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.121227 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.258041 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212581 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.126255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.178360
Printed all double excitations greater than 0.090486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4052 %
Double Excitation Contribution : 32.5948 %
||T1||/||T2|| : 1.4380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.757900 |
| 6 5 | 1 2 | 16 | | 0.307703 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.366374 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.341433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.164201
Printed all double excitations greater than 0.114184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2944 %
Double Excitation Contribution : 95.7056 %
||T1||/||T2|| : 0.2118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.201274 |
| 1 2 | 2 1 | 8 | | 0.047187 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.394451 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.317561 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.826406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.041446
Printed all double excitations greater than 0.195658
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3985756482 10.8457950991
2 0.8918543664 24.2685918246
3 0.9927513792 27.0141392039
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.784651338634930
@@ 2 2 -108.291372620364086
@@ 2 3 -108.190475607623654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5892 %
Double Excitation Contribution (+/-): 1.1114 % / 3.2994 %
||T1||/||T2|| : 4.6553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.971119 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.061531 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.075932 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.074818 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.095825 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.059639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9479 %
Double Excitation Contribution (+/-): 4.8803 % / 14.1718 %
||T1||/||T2|| : 2.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.850237 |
| 6 5 | 1 2 | 16 | | -0.242679 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.284165 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.206727 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.204413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.179942
Printed all double excitations greater than 0.087298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3490 %
Double Excitation Contribution (+/-): 1.0651 % / 11.5859 %
||T1||/||T2|| : 2.6276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.927162 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.188921 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.085162 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.232277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.186921
Printed all double excitations greater than 0.071136
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.961
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4698038036 12.7840118031
2 0.9238272675 25.1386187205
3 0.9988283607 27.1795022828
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.713423183206743
@@ 3 2 -108.259399719272963
@@ 3 3 -108.184398626107011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5306 %
Double Excitation Contribution : 20.4694 %
||T1||/||T2|| : 1.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.880704 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.121225 |
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.162132 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212581 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.258041 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.126256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.178360
Printed all double excitations greater than 0.090486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4054 %
Double Excitation Contribution : 32.5946 %
||T1||/||T2|| : 1.4381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.757900 |
| 7 5 | 1 2 | 16 | | -0.307703 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.341432 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.366373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.164202
Printed all double excitations greater than 0.114183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2981 %
Double Excitation Contribution : 95.7019 %
||T1||/||T2|| : 0.2119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.201367 |
| 1 3 | 2 1 | 9 | | -0.047171 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.317492 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.394234 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.826495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.041464
Printed all double excitations greater than 0.195655
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3985762575 10.8458116804
2 0.8918546558 24.2685996981
3 0.9927508807 27.0141256400
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.784650729282802
@@ 3 2 -108.291372331018479
@@ 3 3 -108.190476106089122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5892 %
Double Excitation Contribution (+/-): 1.1113 % / 3.2994 %
||T1||/||T2|| : 4.6553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.971119 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.061529 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.095825 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.075932 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.059640 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.074818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.042004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9481 %
Double Excitation Contribution (+/-): 4.8784 % / 14.1736 %
||T1||/||T2|| : 2.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.850235 |
| 7 5 | 1 2 | 16 | | -0.242685 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.204455 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.284162 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.206679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.179942
Printed all double excitations greater than 0.087297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3493 %
Double Excitation Contribution (+/-): 1.0585 % / 11.5921 %
||T1||/||T2|| : 2.6277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.927164 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.085694 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.188939 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | 0.232253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.186922
Printed all double excitations greater than 0.071136
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8326296619 22.6570056354
2 0.8398587312 22.8537186159
3 0.9085493005 24.7228840890
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.350597324875025
@@ 4 2 -108.343368255640200
@@ 4 3 -108.274677686326740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0416 %
Double Excitation Contribution : 77.9584 %
||T1||/||T2|| : 0.5317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.329127 |
| 3 2 | 1 1 | 4 | | 0.329121 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.463528 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.403879 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.463536 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.403886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.093897
Printed all double excitations greater than 0.176588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1942 %
Double Excitation Contribution : 78.8058 %
||T1||/||T2|| : 0.5186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.322740 |
| 3 2 | 1 1 | 4 | | -0.322721 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.437736 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.437737 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.437765 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.437763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.092074
Printed all double excitations greater than 0.177545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.467692 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.530962 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.467036 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.530303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
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 0.8388568712 22.8264566200
2 0.8409752119 22.8840996027
3 0.9085483539 24.7228583304
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.344370115584979
@@ 4 2 -108.342251774881433
@@ 4 3 -108.274678632940251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6930 %
Double Excitation Contribution (+/-): 0.6112 % / 47.6958 %
||T1||/||T2|| : 1.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.504021 |
| 3 2 | 1 1 | 4 | | -0.504123 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.386581 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.287086 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.386514 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.287029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.143796
Printed all double excitations greater than 0.139006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4548 %
Double Excitation Contribution (+/-): 0.6358 % / 44.9094 %
||T1||/||T2|| : 1.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.517777 |
| 3 2 | 1 1 | 4 | | 0.517742 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.355383 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.302867 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.355411 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.302888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.147587
Printed all double excitations greater than 0.134974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
||T1||/||T2|| : 0.0019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.000661 |
| 2 3 | 2 1 | 7 | | -0.001174 |
| 3 2 | 1 1 | 4 | | 0.000662 |
| 3 2 | 2 1 | 5 | | 0.001175 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.428753 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.562936 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.428078 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.562156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000381
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2809312241 7.6445274752
2 0.3652491705 9.9389355112
3 0.5564934439 15.1429569113
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.902295762719106
@@ 5 2 -108.817977816294459
@@ 5 3 -108.626733542941835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3716 %
Double Excitation Contribution : 2.6284 %
||T1||/||T2|| : 6.0865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695353 |
| 7 3 | 1 1 | 22 | | -0.695353 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.045572 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | 576 | -0.032474 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.037572 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | 667 | 0.032474 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.037572 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045572 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047533 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.047533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197354
Printed all double excitations greater than 0.032425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3411 %
Double Excitation Contribution : 3.6589 %
||T1||/||T2|| : 5.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.650981 |
| 6 2 | 1 1 | 19 | | -0.513506 |
| 7 3 | 1 1 | 22 | | -0.513506 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.064720 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.067031 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.067031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2736 %
Double Excitation Contribution : 6.7264 %
||T1||/||T2|| : 3.7238
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 | | 0.234182 |
| 5 1 | 1 3 | 13 | | 0.811537 |
| 6 2 | 1 1 | 19 | | 0.310893 |
| 7 3 | 1 1 | 22 | | 0.310893 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.116829 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.114672 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.114672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193157
Printed all double excitations greater than 0.051870
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1532632544 4.1705053017
2 0.2044209259 5.5625763557
3 0.3743798887 10.1873949919
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.029963732371911
@@ 5 2 -108.978806060888772
@@ 5 3 -108.808847098108089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4258 %
Double Excitation Contribution (+/-): 0.2054 % / 0.3687 %
||T1||/||T2|| : 13.1594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.696560 |
| 7 3 | 1 1 | 22 | | 0.696560 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.017292 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.015412 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.017020 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.015412 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.017292 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.017020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3973 %
Double Excitation Contribution (+/-): 0.1539 % / 0.4488 %
||T1||/||T2|| : 12.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700916 |
| 7 3 | 1 1 | 22 | | 0.700916 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.017786 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.019106 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.019106 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.017786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6267 %
Double Excitation Contribution (+/-): 0.4600 % / 0.9132 %
||T1||/||T2|| : 8.4745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.979854 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045066 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045066 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037160 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023438
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2435401284 6.6270640047
2 0.4589095037 12.4875628240
3 0.7136225458 19.4186572759
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.939686858397579
@@ 6 2 -108.724317483061483
@@ 6 3 -108.469604440959259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1563 %
Double Excitation Contribution : 5.8437 %
||T1||/||T2|| : 4.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.963377 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.050734 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.091565 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.129443 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194068
Printed all double excitations greater than 0.048347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5540 %
Double Excitation Contribution : 2.4460 %
||T1||/||T2|| : 6.3153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.979068 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.035571 |
| 7 1 3 2 | 1 1 1 1 | 22 7 | 226 | 0.032267 |
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.043042 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.039496 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.036839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.031280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3162 %
Double Excitation Contribution : 18.6838 %
||T1||/||T2|| : 2.0862
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 | | 0.867308 |
| 6 1 | 1 3 | 7 | | -0.185252 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.104487 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.299723 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.206326 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.096566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.180351
Printed all double excitations greater than 0.086450
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2052504444 5.5851487015
2 0.4094780221 11.1424637853
3 0.6920233088 18.8309121370
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.977976542417068
@@ 6 2 -108.773748964691336
@@ 6 3 -108.491203678042339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4114 %
Double Excitation Contribution (+/-): 0.5040 % / 1.0846 %
||T1||/||T2|| : 7.8708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.982359 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.028938 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.033970 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.031905 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.041300 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052763 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.041455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3119 %
Double Excitation Contribution (+/-): 0.1578 % / 0.5303 %
||T1||/||T2|| : 12.0133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.982457 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.017729 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.018177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5018 %
Double Excitation Contribution (+/-): 0.6176 % / 2.8807 %
||T1||/||T2|| : 5.2522
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 | | 0.953334 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.058528 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.054768 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.106124 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.054462 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.048351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037407
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2435401284 6.6270640047
2 0.4589095037 12.4875628240
3 0.7136225458 19.4186572759
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.939686858397579
@@ 7 2 -108.724317483061483
@@ 7 3 -108.469604440959259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1563 %
Double Excitation Contribution : 5.8437 %
||T1||/||T2|| : 4.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.963377 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.091565 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.050734 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.129443 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194068
Printed all double excitations greater than 0.048347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5540 %
Double Excitation Contribution : 2.4460 %
||T1||/||T2|| : 6.3153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.979068 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.035571 |
| 7 4 3 2 | 2 1 1 1 | 23 7 | 227 | 0.032267 |
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.043042 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.039496 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.036839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.031280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3162 %
Double Excitation Contribution : 18.6838 %
||T1||/||T2|| : 2.0862
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 | | 0.867308 |
| 7 1 | 1 3 | 7 | | -0.185252 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.104487 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.299723 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.206326 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.096566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.180351
Printed all double excitations greater than 0.086450
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2052504444 5.5851487015
2 0.4094780221 11.1424637853
3 0.6920233088 18.8309121370
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.977976542417068
@@ 7 2 -108.773748964691336
@@ 7 3 -108.491203678042339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4114 %
Double Excitation Contribution (+/-): 0.5040 % / 1.0846 %
||T1||/||T2|| : 7.8708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.982359 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.033970 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.031905 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.028938 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.041300 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.041455 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3119 %
Double Excitation Contribution (+/-): 0.1578 % / 0.5303 %
||T1||/||T2|| : 12.0133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.982457 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.017729 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.018177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5018 %
Double Excitation Contribution (+/-): 0.6176 % / 2.8807 %
||T1||/||T2|| : 5.2522
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 | | 0.953334 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.058528 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.054768 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.054462 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.106124 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.048351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037407
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2502116919 6.8086064833
2 0.2809311962 7.6445267167
3 1.1184099495 30.4334828407
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.933015294863026
@@ 8 2 -108.902295790593129
@@ 8 3 -108.064817037285195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9519 %
Double Excitation Contribution : 2.0481 %
||T1||/||T2|| : 6.9157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696911 |
| 7 2 | 1 1 | 4 | | -0.696910 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.038920 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.037316 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.037316 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.038920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.028622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3716 %
Double Excitation Contribution : 2.6284 %
||T1||/||T2|| : 6.0865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695353 |
| 7 2 | 1 1 | 4 | | 0.695352 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.036255 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.041793 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.041793 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.036255 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.047533 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.047533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197354
Printed all double excitations greater than 0.032425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0284 %
Double Excitation Contribution : 11.9716 %
||T1||/||T2|| : 2.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.660243 |
| 7 2 | 2 1 | 5 | | 0.660220 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.120465 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.140171 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.140166 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.120469 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.073129 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.073131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.187647
Printed all double excitations greater than 0.069200
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2044198916 5.5625482102
2 0.2444853855 6.6527857582
3 1.1127795245 30.2802711812
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.978807095216837
@@ 8 2 -108.938741601321325
@@ 8 3 -108.070447462342244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3973 %
Double Excitation Contribution (+/-): 0.1539 % / 0.4488 %
||T1||/||T2|| : 12.8421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700916 |
| 7 2 | 1 1 | 4 | | 0.700916 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.017079 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.019814 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.019814 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.017079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1868 %
Double Excitation Contribution (+/-): 0.1833 % / 0.6300 %
||T1||/||T2|| : 11.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701199 |
| 7 2 | 1 1 | 4 | | -0.701199 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.022332 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.022332 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023483 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7944 %
Double Excitation Contribution (+/-): 0.6361 % / 2.5695 %
||T1||/||T2|| : 5.4951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.691225 |
| 7 2 | 2 1 | 5 | | 0.691225 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.054922 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.065076 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.065076 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.054922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035808
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.1832269868063605
Iter. 1: Coupled cluster CCSD energy : -108.9278112638764071
Iter. 2: Coupled cluster CCSD energy : -109.0283818148880073
Iter. 3: Coupled cluster CCSD energy : -109.0354746732024438
Iter. 4: Coupled cluster CCSD energy : -109.0455915325648419
Iter. 5: Coupled cluster CCSD energy : -109.0486662921809966
Iter. 6: Coupled cluster CCSD energy : -109.0495305217623070
Iter. 7: Coupled cluster CCSD energy : -109.0498112173359857
Iter. 8: Coupled cluster CCSD energy : -109.0498659453419208
Iter. 9: Coupled cluster CCSD energy : -109.0498541195262732
Iter. 10: Coupled cluster CCSD energy : -109.0498592887437752
Iter. 11: Coupled cluster CCSD energy : -109.0498529537581902
Iter. 12: Coupled cluster CCSD energy : -109.0498534092011909
Iter. 13: Coupled cluster CCSD energy : -109.0498522895790785
Iter. 14: Coupled cluster CCSD energy : -109.0498518369315519
Iter. 15: Coupled cluster CCSD energy : -109.0498515309242435
Iter. 16: Coupled cluster CCSD energy : -109.0498515291415629
CCSD energy converged to within 0.10D-07 is -109.049851529142
Final 2-norm of the CC vector function: 1.47161257D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6071819513
Total RSTAR energy: -109.1832269868
Total CCSD energy: -109.0498515291
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 4.13015075D-01 5.88464924D-04 *** CCRED WARNING **** COMPLEX VALUE.
3 4.13015075D-01-5.88464924D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.26760385
2 0.41301507
3 0.41301507
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 5.884649D-04
3 -5.884649D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 4.12104476D-01 6.32542784D-04 *** CCRED WARNING **** COMPLEX VALUE.
3 4.12104476D-01-6.32542784D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.26760385
2 0.41210448
3 0.41210448
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 6.325428D-04
3 -6.325428D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2676041218 7.2818785749
2 0.3351199912 9.1190788370
3 0.4114761260 11.1968349578
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.782247407324732
@@ 1 2 -108.714731537939727
@@ 1 3 -108.638375403143272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5495 %
Double Excitation Contribution : 99.4505 %
||T1||/||T2|| : 0.0743
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 | 16 | | 0.047168 |
| 3 3 | 1 1 | 18 | | 0.047168 |
| 5 5 | 1 2 | 26 | | -0.026154 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.400878 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.400877 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.755303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.014826
Printed all double excitations greater than 0.199450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285525 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.571054 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285530 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285528 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.571054 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1827 %
Double Excitation Contribution : 99.8173 %
||T1||/||T2|| : 0.0428
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 | 16 | | -0.029412 |
| 3 3 | 1 1 | 18 | | 0.029412 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.688883 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.688882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.008549
Printed all double excitations greater than 0.199817
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 6.00378547D-01 2.42436655D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 6.00378547D-01-2.42436655D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.55470984
2 0.60037855
3 0.60037855
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00242437
3 -0.00242437
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2665843800 7.2541299880
2 0.4556776232 12.3996188812
3 0.4640419620 12.6272241165
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.783267149162853
@@ 1 2 -108.594173905926198
@@ 1 3 -108.585809567180391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0876 %
Double Excitation Contribution (+/-): 0.0443 % / 99.8681 %
||T1||/||T2|| : 0.0296
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 | 16 | | 0.020499 |
| 3 3 | 1 1 | 18 | | -0.020499 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.984696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.005920
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7845 %
Double Excitation Contribution (+/-): 12.9999 % / 84.2155 %
||T1||/||T2|| : 0.1692
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 | 16 | | 0.115117 |
| 3 3 | 1 1 | 18 | | -0.115117 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.241199 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.203875 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.241199 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.203875 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.863388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.033374
Printed all double excitations greater than 0.197196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9819 %
Double Excitation Contribution (+/-): 72.3602 % / 21.6579 %
||T1||/||T2|| : 0.2522
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 | 16 | | 0.061844 |
| 3 3 | 1 1 | 18 | | 0.061844 |
| 5 5 | 1 2 | 26 | | 0.224312 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.243861 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.307295 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.243861 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.307295 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.771303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.048916
Printed all double excitations greater than 0.193926
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.86031463D-01 2.41037756D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38626128
2 0.47557869
3 0.58603146
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.02410378
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3618355569 9.8460463599
2 0.4193737034 11.4117389707
3 0.4661440096 12.6844237418
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.688015972233032
@@ 2 2 -108.630477825743469
@@ 2 3 -108.583707519562466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1340 %
Double Excitation Contribution : 78.8660 %
||T1||/||T2|| : 0.5177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.451273 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.670895 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.191365 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.512174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.091943
Printed all double excitations greater than 0.177613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0143 %
Double Excitation Contribution : 99.9857 %
||T1||/||T2|| : 0.0120
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 | 9 | | 0.008461 |
| 4 3 | 1 1 | 12 | | 0.008461 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.487451 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.487453 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.487454 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.487451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.002393
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7661 %
Double Excitation Contribution : 89.2339 %
||T1||/||T2|| : 0.3473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.324064 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.273086 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.787789 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.355756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.065623
Printed all double excitations greater than 0.188927
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3355270745 9.1301561373
2 0.3651990484 9.9375716200
3 0.3934659421 10.7067529246
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.714324454631196
@@ 2 2 -108.684652480710184
@@ 2 3 -108.656385587019898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0569 %
Double Excitation Contribution (+/-): 7.6164 % / 91.3267 %
||T1||/||T2|| : 0.1034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.095693 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.635242 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.268681 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.020561
Printed all double excitations greater than 0.198940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3439 %
Double Excitation Contribution (+/-): 5.4920 % / 16.1641 %
||T1||/||T2|| : 1.9020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.878656 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.166274 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.229467 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.300206 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.161424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.177024
Printed all double excitations greater than 0.093072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1317 %
Double Excitation Contribution (+/-): 0.0996 % / 99.7687 %
||T1||/||T2|| : 0.0363
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 | 9 | | -0.025660 |
| 4 3 | 1 1 | 12 | | -0.025662 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.492297 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.492295 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.492294 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.492294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.007258
Printed all double excitations greater than 0.199868
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.86038355D-01 2.40950928D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38626430
2 0.47556936
3 0.58603836
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.02409509
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3618354204 9.8460426448
2 0.4661438663 12.6844198417
3 0.5034139436 13.6985902356
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.688016108757452
@@ 3 2 -108.583707662888941
@@ 3 3 -108.546437585554315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1339 %
Double Excitation Contribution : 78.8661 %
||T1||/||T2|| : 0.5177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.451273 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.191364 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.670896 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.512174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.091943
Printed all double excitations greater than 0.177613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7666 %
Double Excitation Contribution : 89.2334 %
||T1||/||T2|| : 0.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | -0.324073 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.273088 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.355756 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.787784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.065625
Printed all double excitations greater than 0.188927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0098 %
Double Excitation Contribution : 44.9902 %
||T1||/||T2|| : 1.1058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.736579 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.226735 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.267363 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.153524 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.332123 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.158364 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.215829 |
| 6 5 3 2 | 3 3 1 1 | 9 12 | 1530 | -0.211367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.148337
Printed all double excitations greater than 0.134150
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3355270498 9.1301554653
2 0.3651990513 9.9375716970
3 0.4157804796 11.3139623773
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.714324479329449
@@ 3 2 -108.684652477880874
@@ 3 3 -108.634071049546492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0569 %
Double Excitation Contribution (+/-): 7.6164 % / 91.3267 %
||T1||/||T2|| : 0.1034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.095693 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.635240 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.268681 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.020561
Printed all double excitations greater than 0.198940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3438 %
Double Excitation Contribution (+/-): 5.4920 % / 16.1641 %
||T1||/||T2|| : 1.9020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.878656 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.300207 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.166272 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.229467 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.161423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.177024
Printed all double excitations greater than 0.093072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0214 %
Double Excitation Contribution (+/-): 16.7415 % / 16.2371 %
||T1||/||T2|| : 1.4256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.812611 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.287994 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.402454 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.197592 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | 0.120729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.163733
Printed all double excitations greater than 0.114854
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3351200574 9.1190806397
2 0.4114761100 11.1968345223
3 0.4123479435 11.2205583195
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.714731471694279
@@ 4 2 -108.638375419145802
@@ 4 3 -108.637503585615249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495778 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495777 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495777 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0924 %
Double Excitation Contribution : 99.9076 %
||T1||/||T2|| : 0.0304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.020916 |
| 3 2 | 1 1 | 4 | | -0.020916 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.556324 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.424128 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.556325 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.424128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.006079
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4139 %
Double Excitation Contribution : 98.5861 %
||T1||/||T2|| : 0.1198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.081891 |
| 3 2 | 1 1 | 4 | | 0.081891 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.212823 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.371637 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.539103 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.371637 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.539103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.023781
Printed all double excitations greater than 0.198581
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2665844175 7.2541310086
2 0.3269854221 8.8977259507
3 0.4340470123 11.8110200169
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.783267111655505
@@ 4 2 -108.722866107080932
@@ 4 3 -108.615804516840257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0876 %
Double Excitation Contribution (+/-): 0.0443 % / 99.8681 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.020498 |
| 3 2 | 1 1 | 4 | | -0.020498 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.492938 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.491759 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.492938 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.491759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.005919
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2955 %
Double Excitation Contribution (+/-): 0.1037 % / 99.6008 %
||T1||/||T2|| : 0.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.038059 |
| 3 2 | 1 1 | 4 | | 0.038059 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494584 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.488580 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.494584 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.488580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.010872
Printed all double excitations greater than 0.199704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4223 %
Double Excitation Contribution (+/-): 9.2808 % / 87.2968 %
||T1||/||T2|| : 0.1882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.126952 |
| 3 2 | 1 1 | 4 | | -0.126952 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.309852 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.415094 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | 0.201029 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.414591 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.415094 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.414591 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | -0.201029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.036999
Printed all double excitations greater than 0.196548
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2076501077 5.6504468612
2 0.3205798833 8.7234223749
3 0.6331920851 17.2300331072
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.842201421466427
@@ 5 2 -108.729271645824483
@@ 5 3 -108.416659444010904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6715 %
Double Excitation Contribution : 4.3285 %
||T1||/||T2|| : 4.7014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.688478 |
| 7 3 | 1 1 | 22 | | -0.688478 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.083654 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.083654 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064469 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7222 %
Double Excitation Contribution : 4.2778 %
||T1||/||T2|| : 4.7304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.696529 |
| 6 2 | 1 1 | 19 | | -0.478159 |
| 7 3 | 1 1 | 22 | | -0.478159 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.071986 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.048669 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048841 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.048669 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048841 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.050041 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.050041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7333 %
Double Excitation Contribution : 10.2667 %
||T1||/||T2|| : 2.9564
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 | | 0.327975 |
| 5 1 | 1 3 | 13 | | 0.655681 |
| 6 2 | 1 1 | 19 | | 0.389479 |
| 7 3 | 1 1 | 22 | | 0.389479 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.126981 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.109822 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.109822 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.123637 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.123637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.189455
Printed all double excitations greater than 0.064084
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0432224492 1.1761426728
2 0.1232481517 3.3537528084
3 0.3234935457 8.8027071602
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.006629079898559
@@ 5 2 -108.926603377467202
@@ 5 3 -108.726357983490104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5165 %
Double Excitation Contribution (+/-): 0.1358 % / 0.3478 %
||T1||/||T2|| : 14.3465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.696219 |
| 7 3 | 1 1 | 22 | | 0.696219 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 205 | -0.004269 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.009251 |
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.004522 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.009251 |
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.004522 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007059 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007059 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005880 |
| 1 1 5 1 | 4 1 2 2 | 33 6 | (-) 203 | -0.004269 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005880 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003094 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003094 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003830 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.006273 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005163 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.004529 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004078 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003936 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003356 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002805 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003986 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005679 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005105 |
| 7 3 3 3 | 1 2 1 1 | 22 19 | (+) 634 | 0.003425 |
| 1 3 5 3 | 5 2 2 1 | 34 19 | (-) 646 | 0.005362 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.004529 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.002805 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003986 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005679 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005105 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.010776 |
| 5 5 1 5 | 1 3 3 1 | 13 22 | (+) 727 | 0.003425 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.003590 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003830 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.010177 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.005163 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004885 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.006273 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004078 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003936 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003356 |
| 1 5 5 5 | 1 3 1 1 | 25 22 | (-) 739 | 0.005362 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.005969 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.005969 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002869 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003313 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011274 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.006475 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011274 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004054 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003195 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002798 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003310 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.002956 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.007589 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004593 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.002835 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004593 |
| 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | 0.003688 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.008208 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.005313 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.006471 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003099 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.005393 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013221 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.002853 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002965 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.012117 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.012117 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.004481 |
| 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | 0.003160 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002965 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007885 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.004323 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011274 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002869 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003313 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011274 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.006475 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004054 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003195 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002798 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004593 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003310 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.002956 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.007589 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004593 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.002835 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002965 |
| 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003688 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.008208 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005313 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006471 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013221 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003099 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.005393 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.012117 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002853 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002965 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007885 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | 0.004481 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.012117 |
| 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | 0.003160 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.004323 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.010177 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.010776 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004885 |
| 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.003590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.002781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4255 %
Double Excitation Contribution (+/-): 0.0722 % / 0.5023 %
||T1||/||T2|| : 13.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700926 |
| 7 3 | 1 1 | 22 | | 0.700926 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.022594 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.022594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9876 %
Double Excitation Contribution (+/-): 0.1505 % / 0.8619 %
||T1||/||T2|| : 9.8880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.977612 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.034963 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.034963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020124
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2009491534 5.4681046206
2 0.3834988331 10.4355340915
3 0.5996903959 16.3184057694
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.848902375712044
@@ 6 2 -108.666352696042637
@@ 6 3 -108.450161133258320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5317 %
Double Excitation Contribution : 5.4683 %
||T1||/||T2|| : 4.1578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.966938 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.073993 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.129581 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.072132 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1796 %
Double Excitation Contribution : 3.8204 %
||T1||/||T2|| : 5.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.970223 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.045678 |
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.039595 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.064815 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.052604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5113 %
Double Excitation Contribution : 49.4887 %
||T1||/||T2|| : 1.0103
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 | | 0.686160 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.526308 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.188873 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.357321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.142143
Printed all double excitations greater than 0.140696
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1539305519 4.1886633903
2 0.3308313544 9.0023790921
3 0.6119825978 16.6528935993
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.895920977207226
@@ 6 2 -108.719020174784177
@@ 6 3 -108.437868931313105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9041 %
Double Excitation Contribution (+/-): 0.1464 % / 0.9495 %
||T1||/||T2|| : 9.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986013 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.028182 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021368 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.021704 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030054 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1527 %
Double Excitation Contribution (+/-): 0.0899 % / 0.7574 %
||T1||/||T2|| : 10.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.981586 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.021842 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.025553 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.019833 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.018784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7441 %
Double Excitation Contribution (+/-): 1.1357 % / 23.1202 %
||T1||/||T2|| : 1.7671
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 | | 0.854705 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.214679 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.116952 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.372103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.174062
Printed all double excitations greater than 0.098501
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2009491534 5.4681046206
2 0.3834988331 10.4355340915
3 0.5996903959 16.3184057694
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.848902375712044
@@ 7 2 -108.666352696042637
@@ 7 3 -108.450161133258334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5317 %
Double Excitation Contribution : 5.4683 %
||T1||/||T2|| : 4.1578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.966938 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.073993 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.129581 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.072132 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1796 %
Double Excitation Contribution : 3.8204 %
||T1||/||T2|| : 5.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.970223 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.045678 |
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.039595 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.064815 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.052604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5113 %
Double Excitation Contribution : 49.4887 %
||T1||/||T2|| : 1.0103
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 | | 0.686160 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.526308 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.188873 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.357321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.142143
Printed all double excitations greater than 0.140696
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1539305519 4.1886633903
2 0.3308313544 9.0023790921
3 0.6119825978 16.6528935993
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.895920977207226
@@ 7 2 -108.719020174784177
@@ 7 3 -108.437868931313105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9041 %
Double Excitation Contribution (+/-): 0.1464 % / 0.9495 %
||T1||/||T2|| : 9.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986013 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021368 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.021704 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.028182 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030054 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1527 %
Double Excitation Contribution (+/-): 0.0899 % / 0.7574 %
||T1||/||T2|| : 10.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.981586 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.021842 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.025553 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.019833 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.018784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7441 %
Double Excitation Contribution (+/-): 1.1357 % / 23.1202 %
||T1||/||T2|| : 1.7671
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 | | 0.854705 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.214679 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.116952 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.372103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.174062
Printed all double excitations greater than 0.098501
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1850360913 5.0350881728
2 0.2076505182 5.6504580333
3 0.9148631629 24.8946930240
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.864815437853181
@@ 8 2 -108.842201010898663
@@ 8 3 -108.134988366284560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2196 %
Double Excitation Contribution : 2.7804 %
||T1||/||T2|| : 5.9132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693837 |
| 7 2 | 1 1 | 4 | | -0.693837 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.041039 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.038047 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.038047 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.041039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.033349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6715 %
Double Excitation Contribution : 4.3285 %
||T1||/||T2|| : 4.7013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.688478 |
| 7 2 | 1 1 | 4 | | 0.688478 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.043217 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.047678 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.047678 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.043217 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.064463 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.064463 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.042352 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.042352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5312 %
Double Excitation Contribution : 99.4688 %
||T1||/||T2|| : 0.0731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.016815 |
| 7 2 | 1 1 | 4 | | 0.016808 |
| 8 1 | 1 3 | 3 | | 0.067154 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.649963 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.650268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.014576
Printed all double excitations greater than 0.199468
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1232472206 3.3537274728
2 0.1628480783 4.4313216256
3 0.7210124381 19.6197464745
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.926604308533214
@@ 8 2 -108.887003450874545
@@ 8 3 -108.328839090995714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4255 %
Double Excitation Contribution (+/-): 0.0722 % / 0.5023 %
||T1||/||T2|| : 13.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700926 |
| 7 2 | 1 1 | 4 | | 0.700926 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.016684 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.016684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0196 %
Double Excitation Contribution (+/-): 0.0866 % / 0.8937 %
||T1||/||T2|| : 10.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700268 |
| 7 2 | 1 1 | 4 | | -0.700268 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.021062 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.021062 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.031737 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.031737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4915 %
Double Excitation Contribution (+/-): 0.4811 % / 98.0274 %
||T1||/||T2|| : 0.1230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.039830 |
| 8 1 | 1 3 | 3 | | -0.113542 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.686475 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.686475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.024425
Printed all double excitations greater than 0.198503
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.0498515291415629
Iter. 1: Coupled cluster CC3 energy : -109.1050992979083247
Iter. 2: Coupled cluster CC3 energy : -109.0871638623405460
Iter. 3: Coupled cluster CC3 energy : -109.0890275482303338
Iter. 4: Coupled cluster CC3 energy : -109.0903189998518883
Iter. 5: Coupled cluster CC3 energy : -109.0908940781111482
Iter. 6: Coupled cluster CC3 energy : -109.0913227645195320
Iter. 7: Coupled cluster CC3 energy : -109.0914873909035236
Iter. 8: Coupled cluster CC3 energy : -109.0915084587356034
Iter. 9: Coupled cluster CC3 energy : -109.0915088351213171
Iter. 10: Coupled cluster CC3 energy : -109.0915084282627561
Iter. 11: Coupled cluster CC3 energy : -109.0915088931705981
Iter. 12: Coupled cluster CC3 energy : -109.0915087796283132
Iter. 13: Coupled cluster CC3 energy : -109.0915088863644513
Iter. 14: Coupled cluster CC3 energy : -109.0915089088200318
Iter. 15: Coupled cluster CC3 energy : -109.0915089237669804
Iter. 16: Coupled cluster CC3 energy : -109.0915089411869587
Iter. 17: Coupled cluster CC3 energy : -109.0915089431343574
CC3 energy converged to within 0.10D-07 is -109.091508943134
Final 2-norm of the CC vector function: 6.80943940D-09
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6071819513
Total RSTAR energy: -109.0498515291
Total CC3 energy: -109.0915089431
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.411476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2137553644 5.8165793479
2 0.2918159350 7.9407155266
3 0.3494641718 9.5094038468
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.877753578723627
@@ 1 2 -108.799693008108605
@@ 1 3 -108.742044771322725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4037 %
Double Excitation Contribution : 99.5963 %
||T1||/||T2|| : 0.0637
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 | 16 | | 0.042206 |
| 3 3 | 1 1 | 18 | | 0.042206 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.403276 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.206127 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.403276 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.745624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.012708
Printed all double excitations greater than 0.199596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285373 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.570744 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285373 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285372 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.570744 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3338 %
Double Excitation Contribution : 99.6662 %
||T1||/||T2|| : 0.0579
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 | 16 | | 0.038980 |
| 3 3 | 1 1 | 18 | | -0.038980 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.360182 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.360182 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.545485 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.545485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.011554
Printed all double excitations greater than 0.199666
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= 0.349464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215452 5.862737
2 0.293336 7.982075
3 0.351687 9.569897
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= 0.351687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215416 5.861771
2 0.293282 7.980617
3 0.351611 9.567819
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.739898035671260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4088 %
Double Excitation Contribution : 99.5912 %
||T1||/||T2|| : 0.0641
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 | 16 | | 0.042433 |
| 3 3 | 1 1 | 18 | | 0.042433 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.403339 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.206147 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.403339 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.745607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.012787
Printed all double excitations greater than 0.199591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285383 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.570749 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285383 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285377 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.570740 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3442 %
Double Excitation Contribution : 99.6558 %
||T1||/||T2|| : 0.0588
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 | 16 | | 0.039637 |
| 3 3 | 1 1 | 18 | | -0.039637 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.360912 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.360912 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.546221 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.546222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.011733
Printed all double excitations greater than 0.199656
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= 0.293282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216937 5.903156
2 0.294658 8.018047
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= 0.294658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216902 5.902191
2 0.294626 8.017178
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.796883063518621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4138 %
Double Excitation Contribution : 99.5862 %
||T1||/||T2|| : 0.0645
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 | 16 | | 0.042663 |
| 3 3 | 1 1 | 18 | | 0.042663 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.403369 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.206158 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.403369 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.745626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.012865
Printed all double excitations greater than 0.199586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285387 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.570755 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285387 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285381 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.570745 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218892 5.956357
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218843 5.955029
Converged root to diff. 0.000049 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.872665650322972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4200 %
Double Excitation Contribution : 99.5800 %
||T1||/||T2|| : 0.0649
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 | 16 | | 0.042927 |
| 3 3 | 1 1 | 18 | | 0.042927 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.403469 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.206172 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.403469 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.745596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.012961
Printed all double excitations greater than 0.199580
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.464042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2150790881 5.8525997014
2 0.3890433516 10.5864081151
3 0.3937663280 10.7149268409
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.876429855051100
@@ 1 2 -108.702465591519072
@@ 1 3 -108.697742615107799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0915 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8637 %
||T1||/||T2|| : 0.0303
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 | 16 | | 0.021098 |
| 3 3 | 1 1 | 18 | | -0.021098 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.006049
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1896 %
Double Excitation Contribution (+/-): 13.7759 % / 85.0346 %
||T1||/||T2|| : 0.1097
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 | 16 | | 0.074193 |
| 3 3 | 1 1 | 18 | | -0.074193 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.251303 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.203451 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.251303 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.203451 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.866685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.021814
Printed all double excitations greater than 0.198807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3858 %
Double Excitation Contribution (+/-): 68.4691 % / 27.1451 %
||T1||/||T2|| : 0.2142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.204173 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.252088 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.323118 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.252088 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.323118 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.739353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.041885
Printed all double excitations greater than 0.195565
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= 0.393766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217032 5.905743
2 0.391613 10.656324
3 0.396551 10.790714
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= 0.396551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216956 5.903676
2 0.391514 10.653625
3 0.396444 10.787781
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= 0.396444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216959 5.903756
2 0.391517 10.653724
3 0.396448 10.787888
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.695061328832139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0914 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8638 %
||T1||/||T2|| : 0.0302
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 | 16 | | 0.021089 |
| 3 3 | 1 1 | 18 | | -0.021089 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.006047
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2360 %
Double Excitation Contribution (+/-): 13.7414 % / 85.0226 %
||T1||/||T2|| : 0.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.075702 |
| 3 3 | 1 1 | 18 | | -0.075702 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.250887 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.203422 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.250887 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.203422 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.866707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.022235
Printed all double excitations greater than 0.198760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4540 %
Double Excitation Contribution (+/-): 68.4417 % / 27.1043 %
||T1||/||T2|| : 0.2159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.205537 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.251896 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.322871 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.251896 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.322871 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.739344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.042209
Printed all double excitations greater than 0.195495
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= 0.391517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217093 5.907408
2 0.391692 10.658493
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= 0.391692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217088 5.907278
2 0.391687 10.658332
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.699822431893566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0914 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8638 %
||T1||/||T2|| : 0.0303
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 | 16 | | 0.021091 |
| 3 3 | 1 1 | 18 | | -0.021091 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.006048
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2385 %
Double Excitation Contribution (+/-): 13.7423 % / 85.0193 %
||T1||/||T2|| : 0.1120
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 | 16 | | 0.075781 |
| 3 3 | 1 1 | 18 | | -0.075781 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.250893 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.203432 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.250893 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.203432 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.866687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.022257
Printed all double excitations greater than 0.198758
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221541 6.028444
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221433 6.025511
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221436 6.025582
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.870072855339956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0914 %
Double Excitation Contribution (+/-): 0.0445 % / 99.8641 %
||T1||/||T2|| : 0.0302
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 | 16 | | 0.021080 |
| 3 3 | 1 1 | 18 | | -0.021080 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006045
Printed all double excitations greater than 0.199909
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.466144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2906542956 7.9091057102
2 0.3496840850 9.5153879895
3 0.3962041234 10.7812626275
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.800854647519941
@@ 2 2 -108.741824858118164
@@ 2 3 -108.695304819729628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5619 %
Double Excitation Contribution : 90.4381 %
||T1||/||T2|| : 0.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.300907 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.703476 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.216873 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.567120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.061845
Printed all double excitations greater than 0.190198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution : 99.9868 %
||T1||/||T2|| : 0.0115
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 | 9 | | 0.008132 |
| 4 3 | 1 1 | 12 | | 0.008132 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493064 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493064 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493064 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.002300
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6659 %
Double Excitation Contribution : 98.3341 %
||T1||/||T2|| : 0.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.028263 |
| 6 5 | 1 2 | 16 | | 0.123815 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.411207 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.832770 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.247557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.025814
Printed all double excitations greater than 0.198327
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= 0.396204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293514 7.986923
2 0.352446 9.590554
3 0.399009 10.857596
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= 0.399009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293404 7.983936
2 0.352339 9.587625
3 0.398901 10.854640
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= 0.398901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293409 7.984060
2 0.352343 9.587739
3 0.398905 10.854754
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.692604073781212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8215 %
Double Excitation Contribution : 90.1785 %
||T1||/||T2|| : 0.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.305077 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.702836 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.216178 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.566090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.062679
Printed all double excitations greater than 0.189925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution : 99.9868 %
||T1||/||T2|| : 0.0115
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 | 9 | | 0.008134 |
| 4 3 | 1 1 | 12 | | 0.008134 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.492941 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.492941 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492941 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.492941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.002301
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7648 %
Double Excitation Contribution : 98.2352 %
||T1||/||T2|| : 0.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.028300 |
| 6 5 | 1 2 | 16 | | 0.127682 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.408544 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.832693 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.249637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.026569
Printed all double excitations greater than 0.198227
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= 0.352343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295211 8.033096
2 0.354094 9.635385
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= 0.354094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295147 8.031352
2 0.354029 9.633621
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.737479885163481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9844 %
Double Excitation Contribution : 90.0156 %
||T1||/||T2|| : 0.3330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.307662 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.702399 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215780 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.565454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.063196
Printed all double excitations greater than 0.189753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0133 %
Double Excitation Contribution : 99.9867 %
||T1||/||T2|| : 0.0115
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 | 9 | | 0.008140 |
| 4 3 | 1 1 | 12 | | 0.008140 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.492864 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.492864 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492864 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.492864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.002302
Printed all double excitations greater than 0.199987
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297329 8.090746
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297251 8.088604
Converged root to diff. 0.000079 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.794258224218467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1860 %
Double Excitation Contribution : 89.8140 %
||T1||/||T2|| : 0.3368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.310833 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.701981 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215255 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.564552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.063831
Printed all double excitations greater than 0.189540
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.393466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2606907932 7.0937573325
2 0.3014049591 8.2016461439
3 0.3258159714 8.8659035782
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.830818149981823
@@ 2 2 -108.790103984069205
@@ 2 3 -108.765692971783523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6747 %
Double Excitation Contribution (+/-): 6.5341 % / 91.7912 %
||T1||/||T2|| : 0.1305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.085674 |
| 6 5 | 1 2 | 16 | | 0.091676 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.637876 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.247545 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.672521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025882
Printed all double excitations greater than 0.198318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1376 %
Double Excitation Contribution (+/-): 27.4607 % / 46.4018 %
||T1||/||T2|| : 0.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.507211 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.191278 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.517894 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.544103 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.335127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.102250
Printed all double excitations greater than 0.171886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0992 %
Double Excitation Contribution (+/-): 0.1007 % / 99.8001 %
||T1||/||T2|| : 0.0315
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 | 9 | | -0.022268 |
| 4 3 | 1 1 | 12 | | -0.022268 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.494138 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.494138 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494138 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.494138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.006298
Printed all double excitations greater than 0.199901
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= 0.325816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263372 7.166709
2 0.304424 8.283791
3 0.328492 8.938714
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= 0.328492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263268 7.163895
2 0.304315 8.280823
3 0.328389 8.935925
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= 0.328389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263272 7.164004
2 0.304318 8.280916
3 0.328393 8.936032
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 -108.763115784347534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5968 %
Double Excitation Contribution (+/-): 6.5460 % / 91.8572 %
||T1||/||T2|| : 0.1274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.086146 |
| 6 5 | 1 2 | 16 | | 0.086862 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.638169 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.247828 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.672699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025273
Printed all double excitations greater than 0.198397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1367 %
Double Excitation Contribution (+/-): 27.0085 % / 45.8547 %
||T1||/||T2|| : 0.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.516828 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.192059 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.513592 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.540956 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.331815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.104186
Printed all double excitations greater than 0.170720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0998 %
Double Excitation Contribution (+/-): 0.1006 % / 99.7996 %
||T1||/||T2|| : 0.0316
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 | 9 | | -0.022336 |
| 4 3 | 1 1 | 12 | | -0.022336 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.494121 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.494121 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494121 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.494121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.006318
Printed all double excitations greater than 0.199900
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= 0.304318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264192 7.189020
2 0.305338 8.308675
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= 0.305338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264153 7.187957
2 0.305305 8.307779
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.786203663821567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5742 %
Double Excitation Contribution (+/-): 6.5481 % / 91.8778 %
||T1||/||T2|| : 0.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.086335 |
| 6 5 | 1 2 | 16 | | 0.085353 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.638252 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.247883 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.672760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025093
Printed all double excitations greater than 0.198420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4664 %
Double Excitation Contribution (+/-): 26.8625 % / 45.6711 %
||T1||/||T2|| : 0.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.519960 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.192306 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.512194 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.539883 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.330734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.104817
Printed all double excitations greater than 0.170333
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265681 7.229549
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265625 7.228012
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.825884385250362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5351 %
Double Excitation Contribution (+/-): 6.5521 % / 91.9128 %
||T1||/||T2|| : 0.1249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.086605 |
| 6 5 | 1 2 | 16 | | 0.082747 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.638405 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.247986 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.672849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.024780
Printed all double excitations greater than 0.198459
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.503414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2890460284 7.8653425329
2 0.3481390649 9.4733458529
3 0.3946345359 10.7385519782
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.802462914742677
@@ 3 2 -108.743369878255805
@@ 3 3 -108.696874407261319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4137 %
Double Excitation Contribution : 90.5863 %
||T1||/||T2|| : 0.3224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.298501 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217289 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.703843 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.567683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.061364
Printed all double excitations greater than 0.190354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution : 99.9868 %
||T1||/||T2|| : 0.0115
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 | 10 | | -0.008130 |
| 4 2 | 1 1 | 7 | | 0.008129 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493129 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493137 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493130 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.493132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.002299
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6109 %
Double Excitation Contribution : 98.3891 %
||T1||/||T2|| : 0.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.028227 |
| 7 5 | 1 2 | 16 | | -0.121618 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.412729 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.246379 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.832797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.025384
Printed all double excitations greater than 0.198383
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= 0.394635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293576 7.988600
2 0.352506 9.592183
3 0.399070 10.859256
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= 0.399070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293402 7.983882
2 0.352336 9.587559
3 0.398899 10.854582
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= 0.398899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293409 7.984059
2 0.352343 9.587739
3 0.398905 10.854771
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.692603453280725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8229 %
Double Excitation Contribution : 90.1771 %
||T1||/||T2|| : 0.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.305096 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216180 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.702828 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.566087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.062683
Printed all double excitations greater than 0.189923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution : 99.9868 %
||T1||/||T2|| : 0.0115
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 | 10 | | -0.008134 |
| 4 2 | 1 1 | 7 | | 0.008134 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492939 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492939 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492939 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.002301
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7666 %
Double Excitation Contribution : 98.2334 %
||T1||/||T2|| : 0.1341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.028309 |
| 7 5 | 1 2 | 16 | | -0.127748 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.408535 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.249647 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.832685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.026582
Printed all double excitations greater than 0.198226
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= 0.352343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295211 8.033097
2 0.354094 9.635385
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= 0.354094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295147 8.031353
2 0.354029 9.633621
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.737479883511853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9844 %
Double Excitation Contribution : 90.0156 %
||T1||/||T2|| : 0.3330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.307663 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215780 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.702399 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.565454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.063196
Printed all double excitations greater than 0.189753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0133 %
Double Excitation Contribution : 99.9867 %
||T1||/||T2|| : 0.0115
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 | 10 | | -0.008141 |
| 4 2 | 1 1 | 7 | | 0.008141 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492864 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492864 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492864 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.002302
Printed all double excitations greater than 0.199987
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297329 8.090746
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297251 8.088604
Converged root to diff. 0.000079 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.794258224225615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1860 %
Double Excitation Contribution : 89.8140 %
||T1||/||T2|| : 0.3368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.310833 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215255 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.701981 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.564552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.063831
Printed all double excitations greater than 0.189540
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.415780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2597692612 7.0686811724
2 0.3003610671 8.1732403991
3 0.3248960033 8.8408699736
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.831739681934692
@@ 3 2 -108.791147876016410
@@ 3 3 -108.766612939853474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7034 %
Double Excitation Contribution (+/-): 6.5298 % / 91.7669 %
||T1||/||T2|| : 0.1316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.085505 |
| 7 5 | 1 2 | 16 | | 0.093383 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.637769 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.247441 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.672452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.026103
Printed all double excitations greater than 0.198289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8030 %
Double Excitation Contribution (+/-): 27.6095 % / 46.5875 %
||T1||/||T2|| : 0.5897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.503951 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.545167 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.190970 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.519302 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.336258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.101593
Printed all double excitations greater than 0.172275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0989 %
Double Excitation Contribution (+/-): 0.1008 % / 99.8002 %
||T1||/||T2|| : 0.0315
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 | 10 | | 0.022244 |
| 4 2 | 1 1 | 7 | | -0.022242 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494145 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494147 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494147 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.006291
Printed all double excitations greater than 0.199901
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= 0.324896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263408 7.167686
2 0.304463 8.284867
3 0.328527 8.939673
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= 0.328527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263268 7.163879
2 0.304316 8.280857
3 0.328388 8.935889
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= 0.328388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263273 7.164027
2 0.304321 8.280983
3 0.328393 8.936035
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.763115700760167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5975 %
Double Excitation Contribution (+/-): 6.5458 % / 91.8567 %
||T1||/||T2|| : 0.1274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.086153 |
| 7 5 | 1 2 | 16 | | 0.086892 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.638173 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.247821 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.672692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025279
Printed all double excitations greater than 0.198396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1319 %
Double Excitation Contribution (+/-): 27.0111 % / 45.8570 %
||T1||/||T2|| : 0.6102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.516780 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.540975 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.192080 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.513617 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.331801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.104177
Printed all double excitations greater than 0.170726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0998 %
Double Excitation Contribution (+/-): 0.1006 % / 99.7996 %
||T1||/||T2|| : 0.0316
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 | 10 | | 0.022335 |
| 4 2 | 1 1 | 7 | | -0.022335 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494122 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494121 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494120 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.006317
Printed all double excitations greater than 0.199900
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= 0.304321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264191 7.189016
2 0.305338 8.308674
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= 0.305338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264153 7.187957
2 0.305300 8.307639
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.786208827329020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5741 %
Double Excitation Contribution (+/-): 6.5493 % / 91.8766 %
||T1||/||T2|| : 0.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.086333 |
| 7 5 | 1 2 | 16 | | 0.085349 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.638264 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.247907 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.672739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025092
Printed all double excitations greater than 0.198420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4617 %
Double Excitation Contribution (+/-): 26.8639 % / 45.6744 %
||T1||/||T2|| : 0.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.519917 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.539898 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.192315 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.512207 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.330750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.104808
Printed all double excitations greater than 0.170339
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265681 7.229549
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265625 7.228012
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.825884374354061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5350 %
Double Excitation Contribution (+/-): 6.5527 % / 91.9123 %
||T1||/||T2|| : 0.1249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.086605 |
| 7 5 | 1 2 | 16 | | 0.082738 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.638409 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.247999 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.672841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.024779
Printed all double excitations greater than 0.198459
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.412348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2917940555 7.9401201547
2 0.3494316256 9.5085182189
3 0.3625777872 9.8662434727
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.799714887622343
@@ 4 2 -108.742077317550027
@@ 4 3 -108.728931155963707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495585 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495585 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495585 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1727 %
Double Excitation Contribution : 99.8273 %
||T1||/||T2|| : 0.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.028043 |
| 3 2 | 1 1 | 4 | | 0.028043 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.260974 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.651666 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.651666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.008312
Printed all double excitations greater than 0.199827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6649 %
Double Excitation Contribution : 99.3351 %
||T1||/||T2|| : 0.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.055827 |
| 3 2 | 1 1 | 4 | | -0.055827 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.218358 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.661052 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.661052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.016309
Printed all double excitations greater than 0.199334
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= 0.362578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293018 7.973437
2 0.351227 9.557378
3 0.363912 9.902541
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= 0.363912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292986 7.972555
2 0.351180 9.556106
3 0.363877 9.901590
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.727632194048510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495588 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495588 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495588 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1763 %
Double Excitation Contribution : 99.8237 %
||T1||/||T2|| : 0.0420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.028361 |
| 3 2 | 1 1 | 4 | | 0.028361 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.256365 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.652449 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.652449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.008398
Printed all double excitations greater than 0.199824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6771 %
Double Excitation Contribution : 99.3229 %
||T1||/||T2|| : 0.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.056354 |
| 3 2 | 1 1 | 4 | | -0.056354 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.217223 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.660987 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.660987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.016458
Printed all double excitations greater than 0.199322
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= 0.351180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293293 7.980909
2 0.351626 9.568235
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= 0.351626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293282 7.980617
2 0.351609 9.567780
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.739899488583887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495589 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495589 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495589 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1773 %
Double Excitation Contribution : 99.8227 %
||T1||/||T2|| : 0.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.028444 |
| 3 2 | 1 1 | 4 | | 0.028444 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.255967 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.652540 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.652540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.008421
Printed all double excitations greater than 0.199823
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294656 8.018006
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294624 8.017138
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.796884519931041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495592 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495592 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495592 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.434047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159248351 5.8756136485
2 0.2677942729 7.2870528485
3 0.3767455010 10.2517665770
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.875584108030182
@@ 4 2 -108.823714670258340
@@ 4 3 -108.714763442137965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0915 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8637 %
||T1||/||T2|| : 0.0303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.021102 |
| 3 2 | 1 1 | 4 | | -0.021102 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.488127 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.495347 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.488127 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.495347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006050
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2472 %
Double Excitation Contribution (+/-): 0.1552 % / 99.5976 %
||T1||/||T2|| : 0.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.034856 |
| 3 2 | 1 1 | 4 | | 0.034856 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.466955 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.509132 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.466955 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.509132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.009943
Printed all double excitations greater than 0.199753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3191 %
Double Excitation Contribution (+/-): 8.4612 % / 90.2196 %
||T1||/||T2|| : 0.1156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.077905 |
| 3 2 | 1 1 | 4 | | -0.077905 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.520633 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.411813 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.322446 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.411813 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.322446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.022971
Printed all double excitations greater than 0.198676
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= 0.376746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217490 5.918215
2 0.269721 7.339490
3 0.378795 10.307538
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= 0.378795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217435 5.916713
2 0.269655 7.337677
3 0.378723 10.305582
Converged root to diff. 0.000072 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.712785747766262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0913 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8639 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.021080 |
| 3 2 | 1 1 | 4 | | -0.021080 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.488193 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.495298 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.488193 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.495298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006045
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2483 %
Double Excitation Contribution (+/-): 0.1524 % / 99.5992 %
||T1||/||T2|| : 0.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.034935 |
| 3 2 | 1 1 | 4 | | 0.034935 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.467904 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.508520 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.467904 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.508520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.009966
Printed all double excitations greater than 0.199752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3684 %
Double Excitation Contribution (+/-): 8.5430 % / 90.0886 %
||T1||/||T2|| : 0.1178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.079402 |
| 3 2 | 1 1 | 4 | | -0.079402 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.512350 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.412618 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.326637 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.412618 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.326637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.023396
Printed all double excitations greater than 0.198627
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= 0.269655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220255 5.993438
2 0.273085 7.431013
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= 0.273085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220169 5.991100
2 0.272982 7.428213
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= 0.272982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220171 5.991170
2 0.272985 7.428297
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.818524059852308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0913 %
Double Excitation Contribution (+/-): 0.0446 % / 99.8641 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.021068 |
| 3 2 | 1 1 | 4 | | -0.021068 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.488411 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.495108 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.488411 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.495108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006042
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2504 %
Double Excitation Contribution (+/-): 0.1476 % / 99.6021 %
||T1||/||T2|| : 0.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.035075 |
| 3 2 | 1 1 | 4 | | 0.035075 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.469602 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.507380 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.469602 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.507380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.010007
Printed all double excitations greater than 0.199749
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221467 6.026428
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221436 6.025574
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.870073170179936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0912 %
Double Excitation Contribution (+/-): 0.0446 % / 99.8642 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.021064 |
| 3 2 | 1 1 | 4 | | -0.021064 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.488448 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.495079 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.488448 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.495079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006041
Printed all double excitations greater than 0.199909
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.633192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1504838522 4.0948739194
2 0.1757661504 4.7828402509
3 0.4909218312 13.3586625650
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.941025090940400
@@ 5 2 -108.915742792688874
@@ 5 3 -108.600587111966561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6696 %
Double Excitation Contribution : 3.3304 %
||T1||/||T2|| : 5.3876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.694011 |
| 7 3 | 1 1 | 22 | | -0.694011 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039927 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039927 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.074210 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044862 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.074210 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.044862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0855 %
Double Excitation Contribution : 2.9145 %
||T1||/||T2|| : 5.7716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.343115 |
| 6 2 | 1 1 | 19 | | -0.646284 |
| 7 3 | 1 1 | 22 | | -0.646284 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.036072 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.040469 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.040469 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063742 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4818 %
Double Excitation Contribution : 8.5182 %
||T1||/||T2|| : 3.2771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.882526 |
| 6 2 | 1 1 | 19 | | 0.203101 |
| 7 3 | 1 1 | 22 | | 0.203101 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.134036 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.088252 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.088252 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.097158 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.097158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191292
Printed all double excitations greater than 0.058372
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= 0.490922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160899 4.378289
2 0.207855 5.656011
3 0.504750 13.734959
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= 0.504750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160007 4.354001
2 0.205282 5.586019
3 0.503511 13.701234
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= 0.503511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160084 4.356119
2 0.205516 5.592374
3 0.503623 13.704280
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= 0.503623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160077 4.355928
2 0.205496 5.591841
3 0.503614 13.704029
Converged root to diff. 0.000009 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.587895125885026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5956 %
Double Excitation Contribution : 3.4044 %
||T1||/||T2|| : 5.3267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.693632 |
| 7 3 | 1 1 | 22 | | -0.693632 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.038304 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040049 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040049 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.038304 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.073814 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044779 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.073814 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.044779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9662 %
Double Excitation Contribution : 3.0338 %
||T1||/||T2|| : 5.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.398315 |
| 6 2 | 1 1 | 19 | | -0.629988 |
| 7 3 | 1 1 | 22 | | -0.629988 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.041702 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.042024 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.042024 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063703 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3044 %
Double Excitation Contribution : 8.6956 %
||T1||/||T2|| : 3.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.864097 |
| 6 2 | 1 1 | 19 | | 0.230723 |
| 7 3 | 1 1 | 22 | | 0.230723 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.134511 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.090380 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.090380 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.100408 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.100408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191107
Printed all double excitations greater than 0.058977
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= 0.205496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175412 4.773209
2 0.245264 6.673965
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= 0.245264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173746 4.727869
2 0.241379 6.568261
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= 0.241379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173912 4.732398
2 0.241772 6.578958
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= 0.241772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173896 4.731957
2 0.241737 6.578006
Converged root to diff. 0.000035 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.849771660356296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4826 %
Double Excitation Contribution : 3.5174 %
||T1||/||T2|| : 5.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.693042 |
| 7 3 | 1 1 | 22 | | -0.693042 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.045465 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040150 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040150 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045465 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.073018 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044473 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.073018 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.044473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7305 %
Double Excitation Contribution : 3.2695 %
||T1||/||T2|| : 5.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.476190 |
| 6 2 | 1 1 | 19 | | -0.601814 |
| 7 3 | 1 1 | 22 | | -0.601814 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.049884 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044358 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044358 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062638 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036163
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176672 4.807480
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176565 4.804571
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176569 4.804681
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.914940175857197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4609 %
Double Excitation Contribution : 3.5391 %
||T1||/||T2|| : 5.2207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.692924 |
| 7 3 | 1 1 | 22 | | -0.692924 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.046806 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040161 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040161 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.046806 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.072831 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044382 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.072831 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.044382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196429
Printed all double excitations greater than 0.037625
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.323494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0482547951 1.3130797694
2 0.1062420627 2.8909935873
3 0.3137607096 8.5378632198
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.043254148037079
@@ 5 2 -108.985266880438118
@@ 5 3 -108.777748233503218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4821 %
Double Excitation Contribution (+/-): 0.1232 % / 0.3947 %
||T1||/||T2|| : 13.8594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698117 |
| 7 3 | 1 1 | 22 | | 0.698117 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015633 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4857 %
Double Excitation Contribution (+/-): 0.0793 % / 0.4350 %
||T1||/||T2|| : 13.9083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.702447 |
| 7 3 | 1 1 | 22 | | 0.702447 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014904 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014904 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015270 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9005 %
Double Excitation Contribution (+/-): 0.1459 % / 0.9535 %
||T1||/||T2|| : 9.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.978682 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.036184 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.036184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020971
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= 0.313761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.048311 1.314603
2 0.106549 2.899351
3 0.313894 8.541495
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= 0.313894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.048310 1.314583
2 0.106545 2.899238
3 0.313892 8.541448
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.777616504719944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4820 %
Double Excitation Contribution (+/-): 0.1232 % / 0.3947 %
||T1||/||T2|| : 13.8587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698107 |
| 7 3 | 1 1 | 22 | | 0.698107 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015639 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4855 %
Double Excitation Contribution (+/-): 0.0792 % / 0.4353 %
||T1||/||T2|| : 13.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.702441 |
| 7 3 | 1 1 | 22 | | 0.702441 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014900 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014900 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015258 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9008 %
Double Excitation Contribution (+/-): 0.1459 % / 0.9534 %
||T1||/||T2|| : 9.4854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.978674 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.036185 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.036185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020969
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= 0.106545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049528 1.347719
2 0.112205 3.053246
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= 0.112205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049499 1.346943
2 0.112073 3.049672
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= 0.112073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049500 1.346960
2 0.112076 3.049755
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.979432510110939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4853 %
Double Excitation Contribution (+/-): 0.1223 % / 0.3923 %
||T1||/||T2|| : 13.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697869 |
| 7 3 | 1 1 | 22 | | 0.697869 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015460 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4815 %
Double Excitation Contribution (+/-): 0.0778 % / 0.4407 %
||T1||/||T2|| : 13.8518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.702328 |
| 7 3 | 1 1 | 22 | | 0.702328 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014862 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014862 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015204 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014401
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049819 1.355650
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049818 1.355611
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.041691143717543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4861 %
Double Excitation Contribution (+/-): 0.1221 % / 0.3918 %
||T1||/||T2|| : 13.9143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697808 |
| 7 3 | 1 1 | 22 | | 0.697808 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015415 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014337
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.599690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1731114721 4.7106027775
2 0.3489727045 9.4960303401
3 0.5317969268 14.4709304966
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.918397471068346
@@ 6 2 -108.742536238666929
@@ 6 3 -108.559712016343241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9649 %
Double Excitation Contribution : 5.0351 %
||T1||/||T2|| : 4.3429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.971454 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080884 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.118477 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.064681 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.194900
Printed all double excitations greater than 0.044878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0243 %
Double Excitation Contribution : 3.9757 %
||T1||/||T2|| : 4.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.972149 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.053117 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.085828 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.045906 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.040255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195984
Printed all double excitations greater than 0.039878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4149 %
Double Excitation Contribution : 65.5851 %
||T1||/||T2|| : 0.7244
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 | | 0.561016 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.614027 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.240155 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.410569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.117328
Printed all double excitations greater than 0.161969
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= 0.531797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175910 4.786753
2 0.351914 9.576076
3 0.535430 14.569801
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= 0.535430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175771 4.782964
2 0.351766 9.572045
3 0.535246 14.564789
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= 0.535246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175778 4.783150
2 0.351773 9.572244
3 0.535257 14.565080
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.556252102702075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8890 %
Double Excitation Contribution : 5.1110 %
||T1||/||T2|| : 4.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.971011 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080882 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.120323 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.065901 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0367 %
Double Excitation Contribution : 3.9633 %
||T1||/||T2|| : 4.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.972090 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.052875 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.085046 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.045550 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.040339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0672 %
Double Excitation Contribution : 64.9328 %
||T1||/||T2|| : 0.7349
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 | | 0.566212 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.610321 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.236877 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.410115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.118435
Printed all double excitations greater than 0.161162
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= 0.351773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181818 4.947511
2 0.358326 9.750535
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= 0.358326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181634 4.942508
2 0.358123 9.745033
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= 0.358123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181639 4.942658
2 0.358130 9.745200
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.733379422174067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7365 %
Double Excitation Contribution : 5.2635 %
||T1||/||T2|| : 4.2425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.970098 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080766 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.124033 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.068263 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.058119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194665
Printed all double excitations greater than 0.045885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0643 %
Double Excitation Contribution : 3.9357 %
||T1||/||T2|| : 4.9405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.971955 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.052284 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.083236 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.044717 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.040444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039677
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186047 5.062592
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185950 5.059950
Converged root to diff. 0.000097 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.905559193077892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6451 %
Double Excitation Contribution : 5.3549 %
||T1||/||T2|| : 4.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.969518 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080554 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.126303 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.069658 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.058820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.194571
Printed all double excitations greater than 0.046281
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.611983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1308252266 3.5599355058
2 0.3043659172 8.2822179134
3 0.5284705710 14.3804157503
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.960683716520307
@@ 6 2 -108.787143025933887
@@ 6 3 -108.563038372164328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9427 %
Double Excitation Contribution (+/-): 0.1788 % / 0.8784 %
||T1||/||T2|| : 9.6739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.989088 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023333 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027734 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023077 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.041151 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1195 %
Double Excitation Contribution (+/-): 0.0869 % / 0.7936 %
||T1||/||T2|| : 10.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.984747 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026340 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.030826 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.021642 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.024045 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5689 %
Double Excitation Contribution (+/-): 10.9581 % / 73.4730 %
||T1||/||T2|| : 0.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.104610 |
| 6 1 | 1 2 | 4 | | 0.371298 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.600361 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.304902 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.564820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.078915
Printed all double excitations greater than 0.183773
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= 0.528471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133951 3.644987
2 0.307393 8.364593
3 0.533696 14.522612
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= 0.533696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133771 3.640091
2 0.307223 8.359955
3 0.533389 14.514242
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= 0.533389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133781 3.640376
2 0.307233 8.360229
3 0.533407 14.514748
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.558101755385351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9337 %
Double Excitation Contribution (+/-): 0.1771 % / 0.8893 %
||T1||/||T2|| : 9.6322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988940 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023686 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027437 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023096 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.041767 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1229 %
Double Excitation Contribution (+/-): 0.0868 % / 0.7903 %
||T1||/||T2|| : 10.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.984662 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026151 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.030579 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.021440 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.023861 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1715 %
Double Excitation Contribution (+/-): 10.5123 % / 72.3162 %
||T1||/||T2|| : 0.4553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.104753 |
| 6 1 | 1 2 | 4 | | 0.392809 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.589994 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.298715 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.567526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.082877
Printed all double excitations greater than 0.182020
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= 0.307233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140213 3.815391
2 0.313713 8.536559
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= 0.313713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140064 3.811331
2 0.313559 8.532376
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= 0.313559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140067 3.811428
2 0.313563 8.532474
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.777946279261158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9179 %
Double Excitation Contribution (+/-): 0.1728 % / 0.9093 %
||T1||/||T2|| : 9.5609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988620 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024361 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026759 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023096 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.022347 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042880 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1312 %
Double Excitation Contribution (+/-): 0.0864 % / 0.7824 %
||T1||/||T2|| : 10.6816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.984453 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.025716 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.029990 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020990 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.023455 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018642
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143703 3.910359
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143637 3.908562
Converged root to diff. 0.000066 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.947871914623363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.1701 % / 0.9182 %
||T1||/||T2|| : 9.5333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988434 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024697 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026357 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023070 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023423 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020865
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.599690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1731114721 4.7106027775
2 0.3489727045 9.4960303401
3 0.5317969268 14.4709304966
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.918397471068346
@@ 7 2 -108.742536238666929
@@ 7 3 -108.559712016343241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9649 %
Double Excitation Contribution : 5.0351 %
||T1||/||T2|| : 4.3429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.971454 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080884 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.118477 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.064681 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.194900
Printed all double excitations greater than 0.044878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0243 %
Double Excitation Contribution : 3.9757 %
||T1||/||T2|| : 4.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.972149 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.053117 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.085828 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.045906 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.040255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195984
Printed all double excitations greater than 0.039878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4149 %
Double Excitation Contribution : 65.5851 %
||T1||/||T2|| : 0.7244
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 | | 0.561016 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.614027 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.240155 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.410569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.117328
Printed all double excitations greater than 0.161969
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= 0.531797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175910 4.786753
2 0.351914 9.576076
3 0.535430 14.569801
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= 0.535430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175771 4.782964
2 0.351766 9.572045
3 0.535246 14.564789
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= 0.535246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175778 4.783150
2 0.351773 9.572244
3 0.535257 14.565080
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.556252102702075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8890 %
Double Excitation Contribution : 5.1110 %
||T1||/||T2|| : 4.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.971011 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080882 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.120323 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.065901 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0367 %
Double Excitation Contribution : 3.9633 %
||T1||/||T2|| : 4.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.972090 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.052875 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.085046 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.045550 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.040339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0672 %
Double Excitation Contribution : 64.9328 %
||T1||/||T2|| : 0.7349
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 | | 0.566212 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.610321 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.236877 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.410115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.118435
Printed all double excitations greater than 0.161162
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= 0.351773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181818 4.947511
2 0.358326 9.750535
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= 0.358326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181634 4.942508
2 0.358123 9.745033
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= 0.358123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181639 4.942658
2 0.358130 9.745200
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.733379422174067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7365 %
Double Excitation Contribution : 5.2635 %
||T1||/||T2|| : 4.2425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.970098 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080766 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.124033 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.068263 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.058119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194665
Printed all double excitations greater than 0.045885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0643 %
Double Excitation Contribution : 3.9357 %
||T1||/||T2|| : 4.9405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.971955 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.052284 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.083236 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.044717 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.040444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039677
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186047 5.062592
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185950 5.059950
Converged root to diff. 0.000097 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.905559193077892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6451 %
Double Excitation Contribution : 5.3549 %
||T1||/||T2|| : 4.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.969518 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080554 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.126303 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.069658 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.058820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.194571
Printed all double excitations greater than 0.046281
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.611983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1308252266 3.5599355058
2 0.3043659172 8.2822179134
3 0.5284705710 14.3804157503
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.960683716520307
@@ 7 2 -108.787143025933887
@@ 7 3 -108.563038372164328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9427 %
Double Excitation Contribution (+/-): 0.1788 % / 0.8784 %
||T1||/||T2|| : 9.6739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.989088 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027734 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023077 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023333 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.041151 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1195 %
Double Excitation Contribution (+/-): 0.0869 % / 0.7936 %
||T1||/||T2|| : 10.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.984747 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026340 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.030826 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.021642 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.024045 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.020625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5689 %
Double Excitation Contribution (+/-): 10.9581 % / 73.4730 %
||T1||/||T2|| : 0.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.104610 |
| 7 1 | 1 2 | 4 | | 0.371298 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.600361 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.304902 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.564820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.078915
Printed all double excitations greater than 0.183773
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= 0.528471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133951 3.644987
2 0.307393 8.364593
3 0.533696 14.522612
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= 0.533696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133771 3.640091
2 0.307223 8.359955
3 0.533389 14.514242
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= 0.533389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133781 3.640376
2 0.307233 8.360229
3 0.533407 14.514748
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.558101755385337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9337 %
Double Excitation Contribution (+/-): 0.1771 % / 0.8893 %
||T1||/||T2|| : 9.6322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988940 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027437 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023096 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023686 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.041767 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1229 %
Double Excitation Contribution (+/-): 0.0868 % / 0.7903 %
||T1||/||T2|| : 10.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.984662 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026151 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.030579 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.021440 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.023861 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.020587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1715 %
Double Excitation Contribution (+/-): 10.5123 % / 72.3162 %
||T1||/||T2|| : 0.4553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.104753 |
| 7 1 | 1 2 | 4 | | 0.392809 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.589994 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.298715 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.567526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.082877
Printed all double excitations greater than 0.182020
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= 0.307233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140213 3.815391
2 0.313713 8.536559
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= 0.313713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140064 3.811331
2 0.313559 8.532376
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= 0.313559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140067 3.811428
2 0.313563 8.532474
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.777946279261158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9179 %
Double Excitation Contribution (+/-): 0.1728 % / 0.9093 %
||T1||/||T2|| : 9.5609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988620 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026759 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023096 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024361 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.022347 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042880 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1312 %
Double Excitation Contribution (+/-): 0.0864 % / 0.7824 %
||T1||/||T2|| : 10.6816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.984453 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.025716 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.029990 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020990 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.023455 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.020370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018642
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143703 3.910359
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143637 3.908562
Converged root to diff. 0.000066 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.947871914623363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.1701 % / 0.9182 %
||T1||/||T2|| : 9.5333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988434 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026357 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023070 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024697 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023423 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020865
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.914863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0903182227 2.4576838578
2 0.1159061782 3.1539675476
3 0.7406189560 20.1532669645
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.001190720479030
@@ 8 2 -108.975602764922542
@@ 8 3 -108.350889987148534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3697 %
Double Excitation Contribution : 1.6303 %
||T1||/||T2|| : 7.7678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700127 |
| 7 2 | 1 1 | 4 | | -0.700126 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006077 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006077 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008868 |
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006104 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008868 |
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006104 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.009410 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.005780 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.009410 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.005780 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013531 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013531 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012020 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.009966 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.011057 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.005327 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014248 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016116 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015707 |
| 5 2 1 3 | 3 1 3 1 | 15 6 | 185 | 0.005381 |
| 5 2 1 3 | 4 2 2 1 | 10 7 | 214 | -0.005381 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012020 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.011057 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.005327 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.009966 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014248 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015707 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016116 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009808 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009808 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022252 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022252 |
| 6 3 1 1 | 2 1 3 3 | 8 5 | 394 | 0.005291 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006532 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005846 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006636 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007893 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005876 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013509 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007893 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005231 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006007 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006201 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009192 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006478 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008049 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009192 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024349 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009176 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008049 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024349 |
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005254 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006478 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008193 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.005317 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022252 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022252 |
| 7 2 1 1 | 2 1 3 3 | 8 5 | 754 | -0.005291 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006532 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005846 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006636 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005876 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013509 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007893 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007893 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005231 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006007 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006478 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006201 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009192 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008049 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009192 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009176 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024349 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006478 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008049 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024349 |
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005254 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008193 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.005317 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012020 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014248 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007625 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.005428 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011799 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.020425 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008574 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019201 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007814 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006886 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006851 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019610 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008932 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006756 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007063 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012020 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.005428 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.020425 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008574 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019610 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007814 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006886 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006851 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007063 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006756 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014248 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019201 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007626 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011799 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.005107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8878 %
Double Excitation Contribution : 3.1122 %
||T1||/||T2|| : 5.5796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695130 |
| 7 2 | 1 1 | 4 | | 0.695130 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.074835 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.044326 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.074835 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.044327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6376 %
Double Excitation Contribution : 99.3624 %
||T1||/||T2|| : 0.0801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.041914 |
| 7 2 | 1 1 | 4 | | 0.041911 |
| 8 1 | 1 3 | 3 | | 0.052382 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.689492 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.689631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.015970
Printed all double excitations greater than 0.199361
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117330 3.192724
2 0.140237 3.816046
3 0.766478 20.856935
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114167 3.106635
2 0.137346 3.737367
3 0.763218 20.768213
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.763218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114573 3.117683
2 0.137721 3.747576
3 0.763638 20.779647
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.763638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114525 3.116386
2 0.137674 3.746314
3 0.763584 20.778179
Converged root to diff. 0.000054 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.327924880704344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2794 %
Double Excitation Contribution : 1.7206 %
||T1||/||T2|| : 7.5578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699594 |
| 7 2 | 1 1 | 4 | | -0.699594 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006043 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006043 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.009110 |
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006124 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.009110 |
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006124 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.010691 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006234 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.010691 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006234 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013669 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013669 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012100 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.016536 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.016670 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.007280 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014330 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016396 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015877 |
| 5 2 1 3 | 3 1 3 1 | 15 6 | 185 | 0.005331 |
| 5 2 1 3 | 4 2 2 1 | 10 7 | 214 | -0.005331 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012100 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.016670 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.007280 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.016536 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014330 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015877 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016396 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009870 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009870 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022406 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005308 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022406 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006621 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005750 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006670 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008033 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005915 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013612 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008033 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005388 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006052 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006183 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009523 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006513 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007991 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009523 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024511 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009229 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007991 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024511 |
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005409 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006513 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008251 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.005394 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005308 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022406 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022406 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006621 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005750 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006670 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005915 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013612 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008033 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008033 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005388 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006052 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006513 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006183 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009523 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007991 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009523 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009229 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024511 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006513 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007991 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024511 |
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005409 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008251 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.005394 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012100 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014330 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007665 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011856 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018068 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008621 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019388 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007903 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006969 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006861 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.005749 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019907 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009002 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006732 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007038 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012100 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.005749 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018067 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008621 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019907 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007903 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006969 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006861 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007038 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006732 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014330 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019388 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007665 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011856 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.005247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7614 %
Double Excitation Contribution : 3.2386 %
||T1||/||T2|| : 5.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.694477 |
| 7 2 | 1 1 | 4 | | 0.694477 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.074580 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.044778 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.074580 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.044778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5989 %
Double Excitation Contribution : 99.4011 %
||T1||/||T2|| : 0.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.038451 |
| 7 2 | 1 1 | 4 | | 0.038449 |
| 8 1 | 1 3 | 3 | | 0.054019 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.686990 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.687045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.015478
Printed all double excitations greater than 0.199400
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= 0.137674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157602 4.288560
2 0.178052 4.845032
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= 0.178052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155997 4.244906
2 0.176508 4.803039
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= 0.176508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156058 4.246555
2 0.176570 4.804705
Converged root to diff. -0.000061 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.914939265062912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9963 %
Double Excitation Contribution : 2.0037 %
||T1||/||T2|| : 6.9934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698100 |
| 7 2 | 1 1 | 4 | | -0.698100 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006030 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006030 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.009728 |
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006090 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.009728 |
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006090 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.013194 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007085 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.013194 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007085 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013987 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013987 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012180 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027061 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.007535 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.025626 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.010264 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014401 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016800 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016074 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012180 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.025626 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.010264 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027061 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.007535 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014401 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016074 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016800 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010080 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010080 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022601 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005680 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022601 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006702 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006692 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008269 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005965 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013759 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008269 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006116 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006119 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010088 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006562 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007869 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010088 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024704 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009298 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007869 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024704 |
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005691 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006562 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008348 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005680 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022601 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022601 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006702 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006692 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005965 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013759 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008269 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008269 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006116 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006562 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006119 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010088 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007869 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010088 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009298 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024704 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006562 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007869 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024704 |
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005691 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008348 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012180 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013284 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006040 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014401 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007695 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011866 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013293 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008690 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019478 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007983 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007125 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006847 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.011849 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.008769 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020204 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009116 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006678 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006980 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013284 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006040 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.011849 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012180 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.008769 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013293 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008690 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020204 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007983 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007125 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006847 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006980 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006678 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014401 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019478 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007695 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011866 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.005662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4608 %
Double Excitation Contribution : 3.5392 %
||T1||/||T2|| : 5.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692925 |
| 7 2 | 1 1 | 4 | | 0.692925 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.072831 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.044387 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.072831 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.044387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196429
Printed all double excitations greater than 0.037625
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156883 4.269001
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156851 4.268145
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.934657496808271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9891 %
Double Excitation Contribution : 2.0109 %
||T1||/||T2|| : 6.9806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698062 |
| 7 2 | 1 1 | 4 | | -0.698062 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006028 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006028 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.009739 |
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006090 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.009739 |
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006090 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.013250 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007105 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.013250 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007105 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013991 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013991 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012181 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027262 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.007601 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.025800 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.010324 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014402 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016798 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016069 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012181 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.025800 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.010324 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027262 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.007601 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014402 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016069 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016798 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010084 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010084 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022604 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005687 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022604 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006702 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006692 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008274 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005966 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013761 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008274 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006118 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006116 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010094 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006562 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007865 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010094 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024707 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009300 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007865 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024707 |
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005696 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006562 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008354 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005687 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022604 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022604 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006702 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006692 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005966 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013761 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008274 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008274 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006118 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006562 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006116 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010094 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007865 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010094 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009300 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024707 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006562 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007865 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024707 |
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005696 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008354 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012181 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013508 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006109 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014402 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007697 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011865 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013207 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008692 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019473 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007981 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007129 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006847 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012046 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.008832 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020202 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009119 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006674 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006976 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013508 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006109 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012046 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012181 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.008832 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013207 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008692 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020202 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007981 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007129 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006847 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006976 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006674 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014402 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019473 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007697 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011865 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.005672
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.721012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0874478248 2.3795763588
2 0.1177488741 3.2041098535
3 0.6187217409 16.8362750118
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.004061118341895
@@ 8 2 -108.973760069032735
@@ 8 3 -108.472787202194866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4985 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4172 %
||T1||/||T2|| : 14.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702769 |
| 7 2 | 1 1 | 4 | | 0.702769 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015276 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1003 % / 0.8848 %
||T1||/||T2|| : 10.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701843 |
| 7 2 | 1 1 | 4 | | -0.701843 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.038050 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.024386 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.038050 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.024386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0602 %
Double Excitation Contribution (+/-): 0.4313 % / 98.5084 %
||T1||/||T2|| : 0.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.031073 |
| 8 1 | 1 3 | 3 | | -0.096398 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692053 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.020594
Printed all double excitations greater than 0.198937
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= 0.618722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093832 2.553310
2 0.124343 3.383535
3 0.623970 16.979088
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= 0.623970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093544 2.545473
2 0.124043 3.375373
3 0.623712 16.972069
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= 0.623712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093558 2.545854
2 0.124057 3.375765
3 0.623725 16.972409
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.467784367724647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4947 %
Double Excitation Contribution (+/-): 0.0826 % / 0.4227 %
||T1||/||T2|| : 14.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702672 |
| 7 2 | 1 1 | 4 | | 0.702672 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015276 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0159 %
Double Excitation Contribution (+/-): 0.0985 % / 0.8856 %
||T1||/||T2|| : 10.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701767 |
| 7 2 | 1 1 | 4 | | -0.701767 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.037776 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.024098 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.037776 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.024098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0748 %
Double Excitation Contribution (+/-): 0.4329 % / 98.4923 %
||T1||/||T2|| : 0.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.031437 |
| 8 1 | 1 3 | 3 | | -0.097020 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.691841 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.691841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.020734
Printed all double excitations greater than 0.198922
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= 0.124057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111787 3.041867
2 0.143503 3.904902
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= 0.143503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111319 3.029133
2 0.142990 3.890955
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= 0.142990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111331 3.029472
2 0.143003 3.891316
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.948505696081781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4823 %
Double Excitation Contribution (+/-): 0.0780 % / 0.4398 %
||T1||/||T2|| : 13.8619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702346 |
| 7 2 | 1 1 | 4 | | 0.702346 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015215 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0242 %
Double Excitation Contribution (+/-): 0.0937 % / 0.8821 %
||T1||/||T2|| : 10.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701528 |
| 7 2 | 1 1 | 4 | | -0.701528 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.036644 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.022988 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.036644 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.022988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019757
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112092 3.050181
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112074 3.049699
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.979434577575930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4816 %
Double Excitation Contribution (+/-): 0.0778 % / 0.4406 %
||T1||/||T2|| : 13.8529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702331 |
| 7 2 | 1 1 | 4 | | 0.702331 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015209 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014400
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6071819513
Total MP2 energy: -109.1450602347
Total CC2 energy: -109.1832269868
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6457006 | 17.57041 | 141714.889 | 84.62 |
| ^1Ag | 2 | 0.7968236 | 21.68267 | 174882.554 | 33.50 |
| ^1Ag | 3 | 0.8326301 | 22.65702 | 182741.185 | 35.46 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5881343 | 16.00395 | 129080.547 | 95.52 |
| ^3Ag | 2 | 0.8372820 | 22.78360 | 183762.167 | 62.59 |
| ^3Ag | 3 | 0.8409751 | 22.88410 | 184572.694 | 54.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4698037 | 12.78401 | 103109.982 | 79.53 |
| ^1B3u | 2 | 0.9238272 | 25.13862 | 202756.636 | 67.41 |
| ^1B3u | 3 | 0.9988284 | 27.17950 | 219217.504 | 4.29 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3985756 | 10.84580 | 87477.243 | 95.59 |
| ^3B3u | 2 | 0.8918544 | 24.26859 | 195739.407 | 80.95 |
| ^3B3u | 3 | 0.9927514 | 27.01414 | 217883.741 | 87.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4698038 | 12.78401 | 103110.016 | 79.53 |
| ^1B2u | 2 | 0.9238273 | 25.13862 | 202756.647 | 67.41 |
| ^1B2u | 3 | 0.9988284 | 27.17950 | 219217.484 | 4.30 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3985763 | 10.84581 | 87477.376 | 95.59 |
| ^3B2u | 2 | 0.8918547 | 24.26860 | 195739.470 | 80.95 |
| ^3B2u | 3 | 0.9927509 | 27.01413 | 217883.632 | 87.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8326297 | 22.65701 | 182741.086 | 22.04 |
| ^1B1g | 2 | 0.8398587 | 22.85372 | 184327.684 | 21.19 |
| ^1B1g | 3 | 0.9085493 | 24.72288 | 199403.521 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8388569 | 22.82646 | 184107.801 | 51.69 |
| ^3B1g | 2 | 0.8409752 | 22.88410 | 184572.723 | 54.45 |
| ^3B1g | 3 | 0.9085484 | 24.72286 | 199403.313 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2809312 | 7.64453 | 61657.276 | 97.37 |
| ^1B1u | 2 | 0.3652492 | 9.93894 | 80162.926 | 96.34 |
| ^1B1u | 3 | 0.5564934 | 15.14296 | 122136.192 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1532633 | 4.17051 | 33637.396 | 99.43 |
| ^3B1u | 2 | 0.2044209 | 5.56258 | 44865.207 | 99.40 |
| ^3B1u | 3 | 0.3743799 | 10.18739 | 82166.887 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2435401 | 6.62706 | 53450.879 | 94.16 |
| ^1B2g | 2 | 0.4589095 | 12.48756 | 100718.993 | 97.55 |
| ^1B2g | 3 | 0.7136225 | 19.41866 | 156622.044 | 81.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2052504 | 5.58515 | 45047.265 | 98.41 |
| ^3B2g | 2 | 0.4094780 | 11.14246 | 89870.037 | 99.31 |
| ^3B2g | 3 | 0.6920233 | 18.83091 | 151881.559 | 96.50 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2435401 | 6.62706 | 53450.879 | 94.16 |
| ^1B3g | 2 | 0.4589095 | 12.48756 | 100718.993 | 97.55 |
| ^1B3g | 3 | 0.7136225 | 19.41866 | 156622.044 | 81.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2052504 | 5.58515 | 45047.265 | 98.41 |
| ^3B3g | 2 | 0.4094780 | 11.14246 | 89870.037 | 99.31 |
| ^3B3g | 3 | 0.6920233 | 18.83091 | 151881.559 | 96.50 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2502117 | 6.80861 | 54915.118 | 97.95 |
| ^1Au | 2 | 0.2809312 | 7.64453 | 61657.270 | 97.37 |
| ^1Au | 3 | 1.1184099 | 30.43348 | 245462.609 | 88.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2044199 | 5.56255 | 44864.980 | 99.40 |
| ^3Au | 2 | 0.2444854 | 6.65279 | 53658.339 | 99.19 |
| ^3Au | 3 | 1.1127795 | 30.28027 | 244226.874 | 96.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5375264346
2 ^1Ag -108.3864034342
3 ^1Ag -108.3505968772
1 ^3Ag -108.5950927324
2 ^3Ag -108.3459449399
3 ^3Ag -108.3422519059
1 ^1B3u -108.7134233350
2 ^1B3u -108.2593997715
3 ^1B3u -108.1843985371
1 ^3B3u -108.7846513386
2 ^3B3u -108.2913726204
3 ^3B3u -108.1904756076
1 ^1B2u -108.7134231832
2 ^1B2u -108.2593997193
3 ^1B2u -108.1843986261
1 ^3B2u -108.7846507293
2 ^3B2u -108.2913723310
3 ^3B2u -108.1904761061
1 ^1B1g -108.3505973249
2 ^1B1g -108.3433682556
3 ^1B1g -108.2746776863
1 ^3B1g -108.3443701156
2 ^3B1g -108.3422517749
3 ^3B1g -108.2746786329
1 ^1B1u -108.9022957627
2 ^1B1u -108.8179778163
3 ^1B1u -108.6267335429
1 ^3B1u -109.0299637324
2 ^3B1u -108.9788060609
3 ^3B1u -108.8088470981
1 ^1B2g -108.9396868584
2 ^1B2g -108.7243174831
3 ^1B2g -108.4696044410
1 ^3B2g -108.9779765424
2 ^3B2g -108.7737489647
3 ^3B2g -108.4912036780
1 ^1B3g -108.9396868584
2 ^1B3g -108.7243174831
3 ^1B3g -108.4696044410
1 ^3B3g -108.9779765424
2 ^3B3g -108.7737489647
3 ^3B3g -108.4912036780
1 ^1Au -108.9330152949
2 ^1Au -108.9022957906
3 ^1Au -108.0648170373
1 ^3Au -108.9788070952
2 ^3Au -108.9387416013
3 ^3Au -108.0704474623
Total SCF energy: -108.6071819513
Total RSTAR energy: -109.1832269868
Total CCSD energy: -109.0498515291
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2676041 | 7.28188 | 58732.315 | 0.55 |
| ^1Ag | 2 | 0.3351200 | 9.11908 | 73550.336 | 0.00 |
| ^1Ag | 3 | 0.4114761 | 11.19683 | 90308.570 | 0.18 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2665844 | 7.25413 | 58508.508 | 0.09 |
| ^3Ag | 2 | 0.4556776 | 12.39962 | 100009.677 | 2.78 |
| ^3Ag | 3 | 0.4640420 | 12.62722 | 101845.438 | 5.98 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3618356 | 9.84605 | 79413.725 | 21.13 |
| ^1B3u | 2 | 0.4193737 | 11.41174 | 92041.888 | 0.01 |
| ^1B3u | 3 | 0.4661440 | 12.68442 | 102306.784 | 10.77 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3355271 | 9.13016 | 73639.680 | 1.06 |
| ^3B3u | 2 | 0.3651990 | 9.93757 | 80151.926 | 78.34 |
| ^3B3u | 3 | 0.3934659 | 10.70675 | 86355.792 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3618354 | 9.84604 | 79413.695 | 21.13 |
| ^1B2u | 2 | 0.4661439 | 12.68442 | 102306.752 | 10.77 |
| ^1B2u | 3 | 0.5034139 | 13.69859 | 110486.589 | 55.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3355270 | 9.13016 | 73639.675 | 1.06 |
| ^3B2u | 2 | 0.3651991 | 9.93757 | 80151.926 | 78.34 |
| ^3B2u | 3 | 0.4157805 | 11.31396 | 91253.267 | 67.02 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3351201 | 9.11908 | 73550.350 | 0.00 |
| ^1B1g | 2 | 0.4114761 | 11.19683 | 90308.567 | 0.09 |
| ^1B1g | 3 | 0.4123479 | 11.22056 | 90499.912 | 1.41 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2665844 | 7.25413 | 58508.516 | 0.09 |
| ^3B1g | 2 | 0.3269854 | 8.89773 | 71765.004 | 0.30 |
| ^3B1g | 3 | 0.4340470 | 11.81102 | 95262.307 | 3.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2076501 | 5.65045 | 45573.930 | 95.67 |
| ^1B1u | 2 | 0.3205799 | 8.72342 | 70359.151 | 95.72 |
| ^1B1u | 3 | 0.6331921 | 17.23003 | 138969.598 | 89.73 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0432224 | 1.17614 | 9486.231 | 99.52 |
| ^3B1u | 2 | 0.1232482 | 3.35375 | 27049.842 | 99.43 |
| ^3B1u | 3 | 0.3234935 | 8.80271 | 70998.626 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2009492 | 5.46810 | 44103.241 | 94.53 |
| ^1B2g | 2 | 0.3834988 | 10.43553 | 84168.264 | 96.18 |
| ^1B2g | 3 | 0.5996904 | 16.31841 | 131616.827 | 50.51 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1539306 | 4.18866 | 33783.851 | 98.90 |
| ^3B2g | 2 | 0.3308314 | 9.00238 | 72609.089 | 99.15 |
| ^3B2g | 3 | 0.6119826 | 16.65289 | 134314.654 | 75.74 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2009492 | 5.46810 | 44103.241 | 94.53 |
| ^1B3g | 2 | 0.3834988 | 10.43553 | 84168.264 | 96.18 |
| ^1B3g | 3 | 0.5996904 | 16.31841 | 131616.827 | 50.51 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1539306 | 4.18866 | 33783.851 | 98.90 |
| ^3B3g | 2 | 0.3308314 | 9.00238 | 72609.089 | 99.15 |
| ^3B3g | 3 | 0.6119826 | 16.65289 | 134314.654 | 75.74 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1850361 | 5.03509 | 40610.728 | 97.22 |
| ^1Au | 2 | 0.2076505 | 5.65046 | 45574.021 | 95.67 |
| ^1Au | 3 | 0.9148632 | 24.89469 | 200789.254 | 0.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1232472 | 3.35373 | 27049.638 | 99.43 |
| ^3Au | 2 | 0.1628481 | 4.43132 | 35741.022 | 99.02 |
| ^3Au | 3 | 0.7210124 | 19.61975 | 158243.938 | 1.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7822474073
2 ^1Ag -108.7147315379
3 ^1Ag -108.6383754031
1 ^3Ag -108.7832671492
2 ^3Ag -108.5941739059
3 ^3Ag -108.5858095672
1 ^1B3u -108.6880159722
2 ^1B3u -108.6304778257
3 ^1B3u -108.5837075196
1 ^3B3u -108.7143244546
2 ^3B3u -108.6846524807
3 ^3B3u -108.6563855870
1 ^1B2u -108.6880161088
2 ^1B2u -108.5837076629
3 ^1B2u -108.5464375856
1 ^3B2u -108.7143244793
2 ^3B2u -108.6846524779
3 ^3B2u -108.6340710495
1 ^1B1g -108.7147314717
2 ^1B1g -108.6383754191
3 ^1B1g -108.6375035856
1 ^3B1g -108.7832671117
2 ^3B1g -108.7228661071
3 ^3B1g -108.6158045168
1 ^1B1u -108.8422014215
2 ^1B1u -108.7292716458
3 ^1B1u -108.4166594440
1 ^3B1u -109.0066290799
2 ^3B1u -108.9266033775
3 ^3B1u -108.7263579835
1 ^1B2g -108.8489023757
2 ^1B2g -108.6663526960
3 ^1B2g -108.4501611333
1 ^3B2g -108.8959209772
2 ^3B2g -108.7190201748
3 ^3B2g -108.4378689313
1 ^1B3g -108.8489023757
2 ^1B3g -108.6663526960
3 ^1B3g -108.4501611333
1 ^3B3g -108.8959209772
2 ^3B3g -108.7190201748
3 ^3B3g -108.4378689313
1 ^1Au -108.8648154379
2 ^1Au -108.8422010109
3 ^1Au -108.1349883663
1 ^3Au -108.9266043085
2 ^3Au -108.8870034509
3 ^3Au -108.3288390910
Total SCF energy: -108.6071819513
Total RSTAR energy: -109.0498515291
Total CC3 energy: -109.0915089431
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2188433 | 5.95503 | 48030.551 | 0.42 |
| ^1Ag | 2 | 0.2946259 | 8.01718 | 64662.906 | 0.00 |
| ^1Ag | 3 | 0.3516109 | 9.56782 | 77169.674 | 0.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2214361 | 6.02558 | 48599.603 | 0.09 |
| ^3Ag | 2 | 0.3916865 | 10.65833 | 85965.252 | 1.24 |
| ^3Ag | 3 | 0.3964476 | 10.78789 | 87010.193 | 4.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2972507 | 8.08860 | 65238.991 | 10.19 |
| ^1B3u | 2 | 0.3540291 | 9.63362 | 77700.396 | 0.01 |
| ^1B3u | 3 | 0.3989049 | 10.85475 | 87549.498 | 1.76 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2656246 | 7.22801 | 58297.851 | 1.54 |
| ^3B3u | 2 | 0.3053053 | 8.30778 | 67006.763 | 27.47 |
| ^3B3u | 3 | 0.3283932 | 8.93603 | 72073.967 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2972507 | 8.08860 | 65238.991 | 10.19 |
| ^1B2u | 2 | 0.3540291 | 9.63362 | 77700.397 | 0.01 |
| ^1B2u | 3 | 0.3989055 | 10.85477 | 87549.635 | 1.77 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2656246 | 7.22801 | 58297.854 | 1.53 |
| ^3B2u | 2 | 0.3053001 | 8.30764 | 67005.630 | 27.46 |
| ^3B2u | 3 | 0.3283932 | 8.93603 | 72073.985 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2946244 | 8.01714 | 64662.586 | 0.00 |
| ^1B1g | 2 | 0.3516095 | 9.56778 | 77169.355 | 0.18 |
| ^1B1g | 3 | 0.3638767 | 9.90159 | 79861.715 | 0.68 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2214358 | 6.02557 | 48599.534 | 0.09 |
| ^3B1g | 2 | 0.2729849 | 7.42830 | 59913.256 | 0.25 |
| ^3B1g | 3 | 0.3787232 | 10.30558 | 83120.133 | 1.37 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1765688 | 4.80468 | 38752.365 | 96.46 |
| ^1B1u | 2 | 0.2417373 | 6.57801 | 53055.201 | 96.73 |
| ^1B1u | 3 | 0.5036138 | 13.70403 | 110530.456 | 91.30 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0498178 | 1.35561 | 10933.743 | 99.49 |
| ^3B1u | 2 | 0.1120764 | 3.04975 | 24597.934 | 99.48 |
| ^3B1u | 3 | 0.3138924 | 8.54145 | 68891.427 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1859498 | 5.05995 | 40811.252 | 94.65 |
| ^1B2g | 2 | 0.3581295 | 9.74520 | 78600.344 | 96.06 |
| ^1B2g | 3 | 0.5352568 | 14.56508 | 117475.297 | 35.07 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1436370 | 3.90856 | 31524.684 | 98.91 |
| ^3B2g | 2 | 0.3135627 | 8.53247 | 68819.049 | 99.13 |
| ^3B2g | 3 | 0.5334072 | 14.51475 | 117069.345 | 17.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1859498 | 5.05995 | 40811.252 | 94.65 |
| ^1B3g | 2 | 0.3581295 | 9.74520 | 78600.344 | 96.06 |
| ^1B3g | 3 | 0.5352568 | 14.56508 | 117475.297 | 35.07 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1436370 | 3.90856 | 31524.684 | 98.91 |
| ^3B3g | 2 | 0.3135627 | 8.53247 | 68819.049 | 99.13 |
| ^3B3g | 3 | 0.5334072 | 14.51475 | 117069.345 | 17.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1568514 | 4.26814 | 34424.913 | 97.99 |
| ^1Au | 2 | 0.1765697 | 4.80471 | 38752.565 | 96.46 |
| ^1Au | 3 | 0.7635841 | 20.77818 | 167587.329 | 0.60 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1120744 | 3.04970 | 24597.480 | 99.48 |
| ^3Au | 2 | 0.1430032 | 3.89132 | 31385.585 | 99.02 |
| ^3Au | 3 | 0.6237246 | 16.97241 | 136891.720 | 1.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8726656503
2 ^1Ag -108.7968830635
3 ^1Ag -108.7398980357
1 ^3Ag -108.8700728553
2 ^3Ag -108.6998224319
3 ^3Ag -108.6950613288
1 ^1B3u -108.7942582242
2 ^1B3u -108.7374798852
3 ^1B3u -108.6926040738
1 ^3B3u -108.8258843853
2 ^3B3u -108.7862036638
3 ^3B3u -108.7631157843
1 ^1B2u -108.7942582242
2 ^1B2u -108.7374798835
3 ^1B2u -108.6926034533
1 ^3B2u -108.8258843744
2 ^3B2u -108.7862088273
3 ^3B2u -108.7631157008
1 ^1B1g -108.7968845199
2 ^1B1g -108.7398994886
3 ^1B1g -108.7276321940
1 ^3B1g -108.8700731702
2 ^3B1g -108.8185240599
3 ^3B1g -108.7127857478
1 ^1B1u -108.9149401759
2 ^1B1u -108.8497716604
3 ^1B1u -108.5878951259
1 ^3B1u -109.0416911437
2 ^3B1u -108.9794325101
3 ^3B1u -108.7776165047
1 ^1B2g -108.9055591931
2 ^1B2g -108.7333794222
3 ^1B2g -108.5562521027
1 ^3B2g -108.9478719146
2 ^3B2g -108.7779462793
3 ^3B2g -108.5581017554
1 ^1B3g -108.9055591931
2 ^1B3g -108.7333794222
3 ^1B3g -108.5562521027
1 ^3B3g -108.9478719146
2 ^3B3g -108.7779462793
3 ^3B3g -108.5581017554
1 ^1Au -108.9346574968
2 ^1Au -108.9149392651
3 ^1Au -108.3279248807
1 ^3Au -108.9794345776
2 ^3Au -108.9485056961
3 ^3Au -108.4677843677
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1971.055 402.328
Date and time (Linux) : Wed Oct 9 08:36:17 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 minutes 51 seconds
Total wall time used in DALTON: 6 minutes 42 seconds
Date and time (Linux) : Wed Oct 9 08:36:17 2019
Host name : nazare078.cluster
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