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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:11:55 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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 1.35000000 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 1.3500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
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: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.292993 0.000000 1.000000 0.000000
IC 14.292993 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35358.51 MHz ( 1.179433 cm-1)
@ Nuclear repulsion energy : 18.148148148148 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.673981 -1.238035 -0.527111
Huckel EHT eigenvalues for symmetry : 2
-0.597090
Huckel EHT eigenvalues for symmetry : 3
-0.597090
Huckel EHT eigenvalues for symmetry : 5
-15.675137 -0.850721 -0.312615
Huckel EHT eigenvalues for symmetry : 6
-0.420310
Huckel EHT eigenvalues for symmetry : 7
-0.420310
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:11:55 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.593949576 1.76D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.015107
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.734251853 2.25D-01 -1.40D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010700
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.738103142 6.00D-02 -3.85D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012497
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.738431346 1.22D-02 -3.28D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011945
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.738446079 1.86D-03 -1.47D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012016
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.738446449 2.10D-04 -3.70D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011999
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.738446454 2.89D-05 -4.78D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011999
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.738446454 1.85D-06 -9.21D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011999
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.738446454 1.51D-07 -2.56D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.738446453628 1.51D-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 -15.77267310 -1.26458851 -0.58421635 0.84678324 0.94519356
1.87053048 2.29700498 3.72512250
2 B3u -0.49987460 0.91940106 1.70200711
3 B2u -0.49987460 0.91940106 1.70200711
4 B1g 1.87053048
5 B1u -15.77175452 -0.86913040 0.36296579 0.86256168 1.34158689
2.12233188 3.05018013 4.07029831
6 B2g 0.03522546 1.00558777 2.61961225
7 B3g 0.03522546 1.00558777 2.61961225
8 Au 2.12233188
E(LUMO) : 0.03522546 au (symmetry 7)
- E(HOMO) : -0.49987460 au (symmetry 2)
------------------------------------------
gap : 0.53510006 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.738446453628
@ Nuclear repulsion: 18.148148148148
@ Electronic energy: -126.886594601776
@ Final gradient norm: 0.000000150810
Date and time (Linux) : Wed Oct 9 09:11:55 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0023 -0.0043 -0.4115 0.0892 -0.0000 0.1676
2 N :s 0.0007 0.6685 0.2068 -1.7493 0.2806 -0.0000 0.7154
3 N :s 0.0012 -0.1140 0.1372 2.2240 -0.1658 0.0000 -0.6734
4 N :pz -0.0016 -0.1985 0.6714 -0.2054 -0.8863 0.0000 -0.5725
5 N :pz 0.0011 0.0487 -0.0573 0.2138 1.1996 -0.0000 0.5917
6 N :dxx -0.0005 -0.0041 0.0024 -0.1008 -0.0178 -0.3449 0.2256
7 N :dyy -0.0005 -0.0041 0.0024 -0.1008 -0.0178 0.3449 0.2256
8 N :dzz -0.0005 0.0160 -0.0216 -0.1529 0.1126 -0.0000 -0.3367
Orbital 8
1 N :s 0.1955
2 N :s 2.1248
3 N :s -0.2749
4 N :pz -0.0270
5 N :pz -0.0391
6 N :dxx -0.5636
7 N :dyy -0.5636
8 N :dzz -0.4693
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6064 -1.0530 0.1514
2 N :px 0.0346 1.1151 -0.0359
3 N :dxz -0.0360 0.0532 0.6343
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6064 -1.0530 0.1514
2 N :py 0.0346 1.1151 -0.0359
3 N :dyz -0.0360 0.0532 0.6343
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6898
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0099 0.0075 -0.0821 0.6176 -0.0000 -0.2600
2 N :s 0.0003 0.7335 -0.3911 -0.3627 2.4041 -0.0000 -0.7229
3 N :s -0.0002 0.0095 -0.8698 -0.1661 -5.1168 0.0000 2.8321
4 N :pz -0.0014 0.2191 0.6023 -0.9928 -0.3029 0.0000 -0.4494
5 N :pz 0.0016 -0.0337 0.8493 1.6196 1.9796 -0.0000 -1.2710
6 N :dxx -0.0004 0.0004 -0.0046 -0.0150 0.1207 -0.3629 -0.3466
7 N :dyy -0.0004 0.0004 -0.0046 -0.0150 0.1207 0.3629 -0.3466
8 N :dzz -0.0001 -0.0071 0.0083 -0.1136 0.1145 -0.0000 0.5993
Orbital 8
1 N :s 0.0938
2 N :s 1.7865
3 N :s 1.0978
4 N :pz 0.2679
5 N :pz -0.6441
6 N :dxx -0.5875
7 N :dyy -0.5875
8 N :dzz -0.6921
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6614 -1.0488 0.0346
2 N :px 0.1909 1.4773 -0.3215
3 N :dxz 0.0111 0.0097 0.8507
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6614 -1.0488 0.0346
2 N :py 0.1909 1.4773 -0.3215
3 N :dyz 0.0111 0.0097 0.8507
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7258
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:11:55 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7727
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7718
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.1804171252227604
Iter. 1: Coupled cluster CC2 energy : -109.1792520760901510
Iter. 2: Coupled cluster CC2 energy : -109.1979231410787463
Iter. 3: Coupled cluster CC2 energy : -109.2021993470442851
Iter. 4: Coupled cluster CC2 energy : -109.2022874861098529
Iter. 5: Coupled cluster CC2 energy : -109.2023190003173028
Iter. 6: Coupled cluster CC2 energy : -109.2023193489420834
Iter. 7: Coupled cluster CC2 energy : -109.2023195835827067
Iter. 8: Coupled cluster CC2 energy : -109.2023197569255899
Iter. 9: Coupled cluster CC2 energy : -109.2023197016812475
Iter. 10: Coupled cluster CC2 energy : -109.2023197073971943
CC2 energy converged to within 0.10D-07 is -109.202319707397
Final 2-norm of the CC vector function: 3.09393967D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7384464536
Total MP2 energy: -109.1804171252
Total CC2 energy: -109.2023197074
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.962
Start vector guessed from diagonal
... selected element no.531
Start vector guessed from diagonal
... selected element no.573
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7383386571 20.0912168766
2 0.9192429901 25.0138741849
3 0.9471225225 25.7725148550
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.463981050254091
@@ 1 2 -108.283076717336257
@@ 1 3 -108.255197184849095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8146 %
Double Excitation Contribution : 11.1854 %
||T1||/||T2|| : 2.8178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.932975 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.089128 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.087494 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.167124 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.087494 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.167131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.188483
Printed all double excitations greater than 0.066889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6262 %
Double Excitation Contribution : 45.3738 %
||T1||/||T2|| : 1.0972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.257615 |
| 1 1 | 2 2 | 7 | | -0.159816 |
| 2 2 | 1 1 | 11 | | 0.462348 |
| 3 3 | 1 1 | 13 | | 0.462328 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285497 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.490341 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.147819
Printed all double excitations greater than 0.134720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4562 %
Double Excitation Contribution : 36.5438 %
||T1||/||T2|| : 1.3177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.559520 |
| 3 3 | 1 1 | 13 | | 0.559527 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.396980 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.396986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.159319
Printed all double excitations greater than 0.120903
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.573
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 0.6815651187 18.5463303079
2 0.9215448389 25.0765106777
3 0.9496392165 25.8409975803
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.520754588738640
@@ 1 2 -108.280774868509980
@@ 1 3 -108.252680490922884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6579 %
Double Excitation Contribution (+/-): 1.0955 % / 2.2466 %
||T1||/||T2|| : 5.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.968397 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.043670 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.059870 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.076562 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.043670 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.059870 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.076562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196629
Printed all double excitations greater than 0.036563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1288 %
Double Excitation Contribution (+/-): 6.9239 % / 0.9473 %
||T1||/||T2|| : 3.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.523837 |
| 2 2 | 1 1 | 11 | | -0.540297 |
| 3 3 | 1 1 | 13 | | -0.540297 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.245844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191967
Printed all double excitations greater than 0.056111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6043 %
Double Excitation Contribution (+/-): 0.5011 % / 16.8947 %
||T1||/||T2|| : 2.1791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.639322 |
| 3 3 | 1 1 | 13 | | 0.639322 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.392869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.181774
Printed all double excitations greater than 0.083416
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.743
Start vector guessed from diagonal
... selected element no.446
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4794872975 13.0475130755
2 0.9765611809 26.5735814978
3 1.0360332887 28.1918998720
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.722832409916961
@@ 2 2 -108.225758526504734
@@ 2 3 -108.166286418738267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0611 %
Double Excitation Contribution : 14.9389 %
||T1||/||T2|| : 2.3862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.913772 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.091414 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.095632 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.226557 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.184787 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.124133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.184457
Printed all double excitations greater than 0.077302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5183 %
Double Excitation Contribution : 16.4817 %
||T1||/||T2|| : 2.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.886829 |
| 6 5 | 1 1 | 11 | | 0.204602 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.101084 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.228866 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.205233 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.118006 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.082223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.182777
Printed all double excitations greater than 0.081195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6233 %
Double Excitation Contribution : 6.3767 %
||T1||/||T2|| : 3.8317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.958455 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.060817 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | -0.065823 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.114744 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.107231 |
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.057090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193518
Printed all double excitations greater than 0.050504
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
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 0.3944731220 10.7341596843
2 0.9511569660 25.8822976463
3 1.0066292010 27.3917739448
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.807846585359641
@@ 2 2 -108.251162741377868
@@ 2 3 -108.195690506419737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9179 %
Double Excitation Contribution (+/-): 0.7835 % / 2.2986 %
||T1||/||T2|| : 5.6076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.977807 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.045039 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.044745 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.063745 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.063184 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.082368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3156 %
Double Excitation Contribution (+/-): 2.0978 % / 5.5866 %
||T1||/||T2|| : 3.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.262830 |
| 2 1 | 1 2 | 3 | | 0.905984 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.156676 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.118659 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.122470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8725 %
Double Excitation Contribution (+/-): 0.5865 % / 1.5410 %
||T1||/||T2|| : 6.7826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.956569 |
| 2 1 | 1 2 | 3 | | -0.212946 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.052479 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.029521 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.037787 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.037850 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.040965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029172
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.446
Start vector guessed from diagonal
... selected element no.743
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4794882243 13.0475382959
2 0.9765612012 26.5735820517
3 1.0360335764 28.1919077023
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.722831483085528
@@ 3 2 -108.225758506148466
@@ 3 3 -108.166286130980296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0611 %
Double Excitation Contribution : 14.9389 %
||T1||/||T2|| : 2.3862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.913771 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.124134 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.095630 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.184788 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.091405 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.226557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.184457
Printed all double excitations greater than 0.077302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5184 %
Double Excitation Contribution : 16.4816 %
||T1||/||T2|| : 2.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.886829 |
| 7 5 | 1 1 | 11 | | -0.204602 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.118005 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.205233 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.228867 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.101083 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.082223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.182777
Printed all double excitations greater than 0.081195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6235 %
Double Excitation Contribution : 6.3765 %
||T1||/||T2|| : 3.8318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.958456 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.060839 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.107228 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.114742 |
| 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | 0.065826 |
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | -0.057089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193518
Printed all double excitations greater than 0.050504
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.743
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 0.3944733202 10.7341650773
2 0.9511570562 25.8823001014
3 1.0066308661 27.3918192547
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.807846387170656
@@ 3 2 -108.251162651155454
@@ 3 3 -108.195688841310258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9179 %
Double Excitation Contribution (+/-): 0.7835 % / 2.2986 %
||T1||/||T2|| : 5.6076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.977807 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.044746 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.082368 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.045038 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.063745 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.063185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3156 %
Double Excitation Contribution (+/-): 2.0980 % / 5.5864 %
||T1||/||T2|| : 3.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.262827 |
| 3 1 | 1 2 | 3 | | 0.905985 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.122465 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.156677 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.118665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8726 %
Double Excitation Contribution (+/-): 0.5858 % / 1.5415 %
||T1||/||T2|| : 6.7828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.956569 |
| 3 1 | 1 2 | 3 | | 0.212948 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052472 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | -0.040961 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | -0.037783 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.029432 |
| 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | -0.037846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029171
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.600
Start vector guessed from diagonal
... selected element no.603
Start vector guessed from diagonal
... selected element no.669
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9471223152 25.7725092134
2 0.9552599260 25.9939448667
3 1.0702000583 29.1216249683
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.255197392171169
@@ 4 2 -108.247059781400793
@@ 4 3 -108.132119649084231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1536 %
Double Excitation Contribution : 51.8464 %
||T1||/||T2|| : 0.9637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.487392 |
| 3 2 | 1 1 | 3 | | -0.487430 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.321309 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.370356 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.370331 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.321282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.138786
Printed all double excitations greater than 0.144009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7381 %
Double Excitation Contribution : 51.2619 %
||T1||/||T2|| : 0.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.490543 |
| 3 2 | 1 1 | 3 | | -0.490523 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.345430 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.345429 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.345448 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.345446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.139625
Printed all double excitations greater than 0.143195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.729219 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.683176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
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: 1489
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 0.9496389385 25.8409900152
2 0.9541598723 25.9640108834
3 1.0701997914 29.1216177061
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.252680768935377
@@ 4 2 -108.248159835077033
@@ 4 3 -108.132119915963330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6044 %
Double Excitation Contribution (+/-): 0.5010 % / 16.8946 %
||T1||/||T2|| : 2.1791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.639314 |
| 3 2 | 1 1 | 3 | | 0.639331 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.180190 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.212684 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.212677 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.180185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.181774
Printed all double excitations greater than 0.083416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7041 %
Double Excitation Contribution (+/-): 0.4992 % / 20.7968 %
||T1||/||T2|| : 1.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.623359 |
| 3 2 | 1 1 | 3 | | 0.623354 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.184199 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.250582 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.250584 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.184201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.177431
Printed all double excitations greater than 0.092295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9999 %
||T1||/||T2|| : 0.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 2 | 1 1 | 3 | | 0.000638 |
| 3 2 | 2 1 | 4 | | 0.000765 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.779513 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.625538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.000205
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2827351233 7.6936140702
2 0.4149109472 11.2903011971
3 0.6448591608 17.5475103853
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.919584584081647
@@ 5 2 -108.787408760198971
@@ 5 3 -108.557460546617605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6582 %
Double Excitation Contribution : 2.3418 %
||T1||/||T2|| : 6.4577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.696029 |
| 7 3 | 1 1 | 16 | | -0.696029 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.036452 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.037236 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.037236 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.036452 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.042168 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.042168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.030606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0063 %
Double Excitation Contribution : 2.9937 %
||T1||/||T2|| : 5.6924
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 | | -0.555121 |
| 6 2 | 1 1 | 13 | | 0.563746 |
| 7 3 | 1 1 | 16 | | 0.563746 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.043719 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.055803 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.055803 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037429 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196984
Printed all double excitations greater than 0.034605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1065 %
Double Excitation Contribution : 5.8935 %
||T1||/||T2|| : 3.9960
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 | | 0.836233 |
| 6 2 | 1 1 | 13 | | 0.297463 |
| 7 3 | 1 1 | 16 | | 0.297463 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.058133 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.088045 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.107075 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.107075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.194017
Printed all double excitations greater than 0.048553
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635563583 4.4505949049
2 0.2115100623 5.7554815692
3 0.4748534538 12.9214197746
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.038763349127478
@@ 5 2 -108.990809645107177
@@ 5 3 -108.727466253603382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4929 %
Double Excitation Contribution (+/-): 0.1784 % / 0.3287 %
||T1||/||T2|| : 14.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698247 |
| 7 3 | 1 1 | 16 | | 0.698247 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.015168 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.015168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4652 %
Double Excitation Contribution (+/-): 0.1338 % / 0.4010 %
||T1||/||T2|| : 13.6380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700632 |
| 7 3 | 1 1 | 16 | | 0.700632 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.015481 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.015659 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.015659 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.015481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6391 %
Double Excitation Contribution (+/-): 0.4517 % / 0.9092 %
||T1||/||T2|| : 8.5135
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 | | 0.977075 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046209 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046209 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037442 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023332
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2478594985 6.7446000451
2 0.5598412407 15.2340550963
3 0.8051830128 21.9101443194
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.954460208847763
@@ 6 2 -108.642478466733280
@@ 6 3 -108.397136694641858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5531 %
Double Excitation Contribution : 5.4469 %
||T1||/||T2|| : 4.1664
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 | | 0.966779 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080207 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.127993 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.194477
Printed all double excitations greater than 0.046677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7789 %
Double Excitation Contribution : 2.2211 %
||T1||/||T2|| : 6.6349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.974042 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032986 |
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.038347 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.041209 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.032367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0477 %
Double Excitation Contribution : 15.9523 %
||T1||/||T2|| : 2.2954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.891691 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.278543 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.185157 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.183355
Printed all double excitations greater than 0.079881
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2077026200 5.6518757930
2 0.5062016692 13.7744481078
3 0.7789196284 21.1954812761
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.994617087443174
@@ 6 2 -108.696118038217833
@@ 6 3 -108.423400079031367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5438 %
Double Excitation Contribution (+/-): 0.4617 % / 0.9945 %
||T1||/||T2|| : 8.2264
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 | | 0.985552 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.029069 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.024606 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040580 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024544 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052032 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.040593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198538
Printed all double excitations greater than 0.024134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4107 %
Double Excitation Contribution (+/-): 0.1312 % / 0.4581 %
||T1||/||T2|| : 12.9887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.972870 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018107 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.015991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4024 %
Double Excitation Contribution (+/-): 0.4065 % / 2.1911 %
||T1||/||T2|| : 6.1235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.960489 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.038359 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.039000 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.090751 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.039997 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.047668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.032234
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2478594985 6.7446000451
2 0.5598412407 15.2340550963
3 0.8051830128 21.9101443194
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.954460208847763
@@ 7 2 -108.642478466733280
@@ 7 3 -108.397136694641858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5531 %
Double Excitation Contribution : 5.4469 %
||T1||/||T2|| : 4.1664
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 | | 0.966779 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080207 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105979 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.127993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.194477
Printed all double excitations greater than 0.046677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7789 %
Double Excitation Contribution : 2.2211 %
||T1||/||T2|| : 6.6349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.974042 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032986 |
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.032367 |
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.038347 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.041209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0477 %
Double Excitation Contribution : 15.9523 %
||T1||/||T2|| : 2.2954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.891691 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.185157 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.278543 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.183355
Printed all double excitations greater than 0.079881
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2077026200 5.6518757930
2 0.5062016692 13.7744481078
3 0.7789196284 21.1954812761
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.994617087443174
@@ 7 2 -108.696118038217833
@@ 7 3 -108.423400079031367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5438 %
Double Excitation Contribution (+/-): 0.4617 % / 0.9945 %
||T1||/||T2|| : 8.2264
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 | | 0.985552 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.029069 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.024606 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.040593 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052032 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024544 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198538
Printed all double excitations greater than 0.024134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4107 %
Double Excitation Contribution (+/-): 0.1312 % / 0.4581 %
||T1||/||T2|| : 12.9887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.972870 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.015991 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4024 %
Double Excitation Contribution (+/-): 0.4065 % / 2.1911 %
||T1||/||T2|| : 6.1235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.960489 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.038359 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.039997 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.090751 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.039000 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.032234
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550572741 6.9404614824
2 0.2827348217 7.6936058629
3 1.1386999003 30.9856004857
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.947262433249463
@@ 8 2 -108.919584885692885
@@ 8 3 -108.063619807140284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1678 %
Double Excitation Contribution : 1.8322 %
||T1||/||T2|| : 7.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.697240 |
| 7 2 | 1 1 | 3 | | 0.697240 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.032688 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.031391 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.031385 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.032692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6582 %
Double Excitation Contribution : 2.3418 %
||T1||/||T2|| : 6.4577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.696010 |
| 7 2 | 1 1 | 3 | | 0.696047 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.035045 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.035039 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.042168 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.042162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.030606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9015 %
Double Excitation Contribution : 9.0985 %
||T1||/||T2|| : 3.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.670943 |
| 7 2 | 2 1 | 4 | | 0.671010 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.101241 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.118589 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.118601 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.101229 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.067200 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.067199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060327
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2115034423 5.7553014294
2 0.2501481539 6.8068775251
3 1.1305229502 30.7630943566
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.990816265125957
@@ 8 2 -108.952171553501586
@@ 8 3 -108.071796757178404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4650 %
Double Excitation Contribution (+/-): 0.1338 % / 0.4012 %
||T1||/||T2|| : 13.6349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700630 |
| 7 2 | 1 1 | 3 | | 0.700633 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016781 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2759 %
Double Excitation Contribution (+/-): 0.1615 % / 0.5627 %
||T1||/||T2|| : 11.7089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.701090 |
| 7 2 | 1 1 | 3 | | 0.701090 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.018850 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.018849 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.020898 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.020898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6861 %
Double Excitation Contribution (+/-): 0.4214 % / 1.8925 %
||T1||/||T2|| : 6.4974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.694210 |
| 7 2 | 2 1 | 4 | | 0.694257 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.045064 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.053885 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.053883 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.045066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030423
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.2023197073971943
Iter. 1: Coupled cluster CCSD energy : -109.0776607648102896
Iter. 2: Coupled cluster CCSD energy : -109.1202490332279211
Iter. 3: Coupled cluster CCSD energy : -109.1259379890470740
Iter. 4: Coupled cluster CCSD energy : -109.1311218918893928
Iter. 5: Coupled cluster CCSD energy : -109.1321259922643492
Iter. 6: Coupled cluster CCSD energy : -109.1323267393376568
Iter. 7: Coupled cluster CCSD energy : -109.1323912542299155
Iter. 8: Coupled cluster CCSD energy : -109.1323974369367136
Iter. 9: Coupled cluster CCSD energy : -109.1323948924306961
Iter. 10: Coupled cluster CCSD energy : -109.1323954453687861
Iter. 11: Coupled cluster CCSD energy : -109.1323944957387226
Iter. 12: Coupled cluster CCSD energy : -109.1323947574199025
Iter. 13: Coupled cluster CCSD energy : -109.1323946796094759
Iter. 14: Coupled cluster CCSD energy : -109.1323946807423511
CCSD energy converged to within 0.10D-07 is -109.132394680742
Final 2-norm of the CC vector function: 9.10688701D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7384464536
Total RSTAR energy: -109.2023197074
Total CCSD energy: -109.1323946807
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3695276053 10.0553576451
2 0.4361939799 11.8694419781
3 0.5139587102 13.9855279308
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.762867075402227
@@ 1 2 -108.696200700805363
@@ 1 3 -108.618435970561492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5485 %
Double Excitation Contribution : 99.4515 %
||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 | 11 | | -0.045206 |
| 3 3 | 1 1 | 13 | | -0.045206 |
| 5 5 | 1 1 | 15 | | 0.029525 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.391130 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.391130 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.014812
Printed all double excitations greater than 0.199451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8694 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 | 13 13 | 511 | 0.284782 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569565 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284782 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284779 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569564 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
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 : 13.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1018 %
Double Excitation Contribution : 99.8982 %
||T1||/||T2|| : 0.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.021410 |
| 2 2 | 2 1 | 12 | | 0.006680 |
| 3 3 | 1 1 | 13 | | 0.021410 |
| 3 3 | 2 1 | 14 | | -0.006680 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.692980 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.692980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.006382
Printed all double excitations greater than 0.199898
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3682812394 10.0214423035
2 0.5637956148 15.3416590915
3 0.5690839499 15.4855620091
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.764113441310300
@@ 1 2 -108.568599065896152
@@ 1 3 -108.563310730817875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1118 %
Double Excitation Contribution (+/-): 0.0461 % / 99.8421 %
||T1||/||T2|| : 0.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.023047 |
| 3 3 | 1 1 | 13 | | 0.023047 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.006687
Printed all double excitations greater than 0.199888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2374 %
Double Excitation Contribution (+/-): 8.7154 % / 86.0472 %
||T1||/||T2|| : 0.2351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.155231 |
| 3 3 | 1 1 | 13 | | -0.155231 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.045771
Printed all double excitations greater than 0.194692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7607 %
Double Excitation Contribution (+/-): 81.6893 % / 12.5500 %
||T1||/||T2|| : 0.2472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.122313 |
| 3 3 | 1 1 | 13 | | 0.122313 |
| 5 5 | 1 1 | 15 | | 0.155686 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.227788 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.227788 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.853806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.048003
Printed all double excitations greater than 0.194154
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4179074171 11.3718392903
2 0.5410421760 14.7225065255
3 0.5727156477 15.5843855316
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.714487263663386
@@ 2 2 -108.591352504719993
@@ 2 3 -108.559679033078268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.8926 %
Double Excitation Contribution : 55.1074 %
||T1||/||T2|| : 0.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.662788 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.564399 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.186936 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.391222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.134004
Printed all double excitations greater than 0.148469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7328 %
Double Excitation Contribution : 62.2672 %
||T1||/||T2|| : 0.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.610149 |
+-----------------------------------------------------------------------------+
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.470614 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.546053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.122854
Printed all double excitations greater than 0.157819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6204 %
Double Excitation Contribution : 81.3796 %
||T1||/||T2|| : 0.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.425989 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.494180 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.204978 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.678751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.086303
Printed all double excitations greater than 0.180421
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794600236 10.3256324950
2 0.4287923414 11.6680331479
3 0.4776696975 12.9980536652
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.752934657123689
@@ 2 2 -108.703602339349871
@@ 2 3 -108.654724983202641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5742 %
Double Excitation Contribution (+/-): 0.1096 % / 5.3163 %
||T1||/||T2|| : 4.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.965224 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.048076 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.046879 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.146011 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.121836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6330 %
Double Excitation Contribution (+/-): 12.5478 % / 85.8192 %
||T1||/||T2|| : 0.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.096737 |
| 6 5 | 1 1 | 11 | | -0.069606 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.619323 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.346357 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.655503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.025558
Printed all double excitations greater than 0.198360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2044 %
Double Excitation Contribution (+/-): 0.1123 % / 99.6833 %
||T1||/||T2|| : 0.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.031972 |
| 4 3 | 1 1 | 10 | | -0.031972 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492494 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492493 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492496 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.009043
Printed all double excitations greater than 0.199795
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4179074182 11.3718393201
2 0.5410421912 14.7225069392
3 0.5727156383 15.5843852765
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.714487262568710
@@ 3 2 -108.591352489516566
@@ 3 3 -108.559679042453553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.8926 %
Double Excitation Contribution : 55.1074 %
||T1||/||T2|| : 0.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.662788 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.186934 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.564401 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.391220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.134004
Printed all double excitations greater than 0.148469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7328 %
Double Excitation Contribution : 62.2672 %
||T1||/||T2|| : 0.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.610149 |
+-----------------------------------------------------------------------------+
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.545983 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.470684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.122854
Printed all double excitations greater than 0.157819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6203 %
Double Excitation Contribution : 81.3797 %
||T1||/||T2|| : 0.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.425987 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.204866 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.494067 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.678864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.086302
Printed all double excitations greater than 0.180421
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794600306 10.3256326844
2 0.4287924287 11.6680355247
3 0.4916074354 13.3773188038
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.752934650162317
@@ 3 2 -108.703602252005737
@@ 3 3 -108.640787245391394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5742 %
Double Excitation Contribution (+/-): 0.1096 % / 5.3163 %
||T1||/||T2|| : 4.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.965224 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.046878 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.146010 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.048076 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.121837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6330 %
Double Excitation Contribution (+/-): 12.5477 % / 85.8193 %
||T1||/||T2|| : 0.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.096737 |
| 7 5 | 1 1 | 11 | | -0.069602 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.619381 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.346357 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.655445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.025558
Printed all double excitations greater than 0.198360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1226 %
Double Excitation Contribution (+/-): 36.1544 % / 43.7230 %
||T1||/||T2|| : 0.5019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.444312 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.498840 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.591451 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.400633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.089716
Printed all double excitations greater than 0.178748
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4361939372 11.8694408143
2 0.5139587885 13.9855300614
3 0.5252482238 14.2927312227
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.696200743576313
@@ 4 2 -108.618435892263506
@@ 4 3 -108.607146456968707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494798 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494809 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494799 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
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 : 13.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0515 %
Double Excitation Contribution : 99.9485 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.015232 |
| 2 3 | 2 1 | 6 | | 0.004755 |
| 3 2 | 1 1 | 3 | | -0.015232 |
| 3 2 | 2 1 | 4 | | 0.004755 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.468369 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.518840 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.518844 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.468373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.004540
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1510 %
Double Excitation Contribution : 97.8490 %
||T1||/||T2|| : 0.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.099054 |
| 2 3 | 2 1 | 6 | | 0.030309 |
| 3 2 | 1 1 | 3 | | -0.099054 |
| 3 2 | 2 1 | 4 | | 0.030309 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.230520 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.482968 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.441080 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.441080 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.482968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.029332
Printed all double excitations greater than 0.197837
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3682812180 10.0214417205
2 0.4279215817 11.6443385704
3 0.5397981440 14.6886546923
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.764113462736546
@@ 4 2 -108.704473099076353
@@ 4 3 -108.592596536740061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1118 %
Double Excitation Contribution (+/-): 0.0461 % / 99.8421 %
||T1||/||T2|| : 0.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.023047 |
| 3 2 | 1 1 | 3 | | 0.023050 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489728 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.495229 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495229 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.006687
Printed all double excitations greater than 0.199888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3952 %
Double Excitation Contribution (+/-): 0.1112 % / 99.4935 %
||T1||/||T2|| : 0.0630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.043257 |
| 3 2 | 1 1 | 3 | | 0.043254 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.483104 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.499493 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.499494 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.483100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.012573
Printed all double excitations greater than 0.199604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2545 %
Double Excitation Contribution (+/-): 5.0970 % / 90.6485 %
||T1||/||T2|| : 0.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.138647 |
| 2 3 | 2 1 | 6 | | -0.045272 |
| 3 2 | 1 1 | 3 | | -0.138647 |
| 3 2 | 2 1 | 4 | | 0.045272 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.525333 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.376175 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.374080 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.374083 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.376177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.041253
Printed all double excitations greater than 0.195699
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2389369519 6.5018051993
2 0.3985761820 10.8458096247
3 0.6803384038 18.5129496981
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.893457728871539
@@ 5 2 -108.733818498766738
@@ 5 3 -108.452056276961130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0978 %
Double Excitation Contribution : 3.9022 %
||T1||/||T2|| : 4.9625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.689832 |
| 7 3 | 1 1 | 16 | | -0.689832 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040300 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.066489 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.066489 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040300 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.047923 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.059578 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.047923 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.059578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3063 %
Double Excitation Contribution : 3.6937 %
||T1||/||T2|| : 5.1062
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 | | -0.599056 |
| 6 2 | 1 1 | 13 | | 0.535041 |
| 7 3 | 1 1 | 16 | | 0.535041 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.050124 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.047806 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.047806 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053417 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3184 %
Double Excitation Contribution : 7.6816 %
||T1||/||T2|| : 3.4667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.216270 |
| 5 1 | 1 2 | 7 | | 0.766871 |
| 6 2 | 1 1 | 13 | | 0.342694 |
| 7 3 | 1 1 | 16 | | 0.342694 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.083044 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.096383 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.096383 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.071792 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.083641 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.071792 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.083641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192165
Printed all double excitations greater than 0.055431
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0991563665 2.6981819845
2 0.1645748482 4.4783094245
3 0.4507614251 12.2658423259
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.033238314285455
@@ 5 2 -108.967819832586031
@@ 5 3 -108.681633255625073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5036 %
Double Excitation Contribution (+/-): 0.1417 % / 0.3547 %
||T1||/||T2|| : 14.1577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697904 |
| 7 3 | 1 1 | 16 | | 0.697904 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014476 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4332 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4904 %
||T1||/||T2|| : 13.2454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700359 |
| 7 3 | 1 1 | 16 | | 0.700359 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.019430 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.019430 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015144 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6906 %
Double Excitation Contribution (+/-): 0.1916 % / 1.1178 %
||T1||/||T2|| : 8.6816
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 | | 0.972781 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.040595 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.040595 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.028774 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.028774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022886
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2305807211 6.2744205939
2 0.5129009834 13.9567457207
3 0.6749903364 18.3674213808
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.901813959618309
@@ 6 2 -108.619493697352141
@@ 6 3 -108.457404344378020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3642 %
Double Excitation Contribution : 5.6358 %
||T1||/||T2|| : 4.0919
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 | | 0.965885 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069937 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.140664 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.082014 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6640 %
Double Excitation Contribution : 4.3360 %
||T1||/||T2|| : 4.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.958620 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.042968 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.093947 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.2651 %
Double Excitation Contribution : 52.7349 %
||T1||/||T2|| : 0.9467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.654557 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.539087 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.187992 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.389456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.137499
Printed all double excitations greater than 0.145238
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1841247437 5.0102891434
2 0.4590216103 12.4906133979
3 0.6674021827 18.1609372165
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.948269937042767
@@ 6 2 -108.673373070464777
@@ 6 3 -108.464992498024102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8182 %
Double Excitation Contribution (+/-): 0.1887 % / 0.9931 %
||T1||/||T2|| : 9.1441
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 | | 0.986860 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021786 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032644 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024947 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049210 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.022543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0939 %
Double Excitation Contribution (+/-): 0.0991 % / 0.8069 %
||T1||/||T2|| : 10.4579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.970796 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.019292 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.034425 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020061 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.4761 %
Double Excitation Contribution (+/-): 5.1649 % / 44.3589 %
||T1||/||T2|| : 1.0096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.693312 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.363736 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.217884 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.515599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.142093
Printed all double excitations greater than 0.140746
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2305807211 6.2744205939
2 0.5129009834 13.9567457207
3 0.6749903364 18.3674213808
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.901813959618309
@@ 7 2 -108.619493697352141
@@ 7 3 -108.457404344378020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3642 %
Double Excitation Contribution : 5.6358 %
||T1||/||T2|| : 4.0919
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 | | 0.965885 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069937 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.082014 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.140664 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6640 %
Double Excitation Contribution : 4.3360 %
||T1||/||T2|| : 4.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.958620 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.042968 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.093947 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.057230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.2651 %
Double Excitation Contribution : 52.7349 %
||T1||/||T2|| : 0.9467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.654557 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.187992 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.539087 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.389456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.137499
Printed all double excitations greater than 0.145238
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1841247437 5.0102891434
2 0.4590216103 12.4906133979
3 0.6674021827 18.1609372165
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.948269937042767
@@ 7 2 -108.673373070464777
@@ 7 3 -108.464992498024102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8182 %
Double Excitation Contribution (+/-): 0.1887 % / 0.9931 %
||T1||/||T2|| : 9.1441
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 | | 0.986860 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021786 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.022543 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049210 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024947 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0939 %
Double Excitation Contribution (+/-): 0.0991 % / 0.8069 %
||T1||/||T2|| : 10.4579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.970796 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.019292 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.034425 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020061 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.028269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.4761 %
Double Excitation Contribution (+/-): 5.1649 % / 44.3589 %
||T1||/||T2|| : 1.0096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.693312 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.217884 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.363736 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.515599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.142093
Printed all double excitations greater than 0.140746
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2178156097 5.9270642426
2 0.2389370252 6.5018071958
3 0.9707223703 26.4146993792
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.914579071038446
@@ 8 2 -108.893457655501834
@@ 8 3 -108.161672310452531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5223 %
Double Excitation Contribution : 2.4777 %
||T1||/||T2|| : 6.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.694567 |
| 7 2 | 1 1 | 3 | | 0.694567 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.034185 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.032082 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.032082 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.034186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0977 %
Double Excitation Contribution : 3.9023 %
||T1||/||T2|| : 4.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.689833 |
| 7 2 | 1 1 | 3 | | 0.689832 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.039899 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.039899 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.047946 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.059575 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.047945 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.059575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5816 %
Double Excitation Contribution : 99.4184 %
||T1||/||T2|| : 0.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.023321 |
| 7 2 | 1 1 | 3 | | 0.023305 |
| 8 1 | 1 2 | 2 | | 0.066731 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.651306 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.651794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.015253
Printed all double excitations greater than 0.199418
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1645745135 4.4783003172
2 0.2016528902 5.4872542717
3 0.7400618471 20.1381072618
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.967820167273402
@@ 8 2 -108.930741790565392
@@ 8 3 -108.392332833596740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4332 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4904 %
||T1||/||T2|| : 13.2453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700359 |
| 7 2 | 1 1 | 3 | | 0.700359 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015407 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015407 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015141 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0308 %
Double Excitation Contribution (+/-): 0.0936 % / 0.8756 %
||T1||/||T2|| : 10.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.699866 |
| 7 2 | 1 1 | 3 | | 0.699865 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.023707 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.029685 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.023707 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.029685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4427 %
Double Excitation Contribution (+/-): 0.3585 % / 98.1989 %
||T1||/||T2|| : 0.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.047458 |
| 8 1 | 1 2 | 2 | | -0.109182 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.689737 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.689732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.024022
Printed all double excitations greater than 0.198552
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.1323946807423511
Iter. 1: Coupled cluster CC3 energy : -109.1688747814066289
Iter. 2: Coupled cluster CC3 energy : -109.1597599611323375
Iter. 3: Coupled cluster CC3 energy : -109.1610578800175659
Iter. 4: Coupled cluster CC3 energy : -109.1614262851167894
Iter. 5: Coupled cluster CC3 energy : -109.1616015773156505
Iter. 6: Coupled cluster CC3 energy : -109.1616838162491376
Iter. 7: Coupled cluster CC3 energy : -109.1617155794134248
Iter. 8: Coupled cluster CC3 energy : -109.1617181007126192
Iter. 9: Coupled cluster CC3 energy : -109.1617184094898931
Iter. 10: Coupled cluster CC3 energy : -109.1617183506486697
Iter. 11: Coupled cluster CC3 energy : -109.1617184886915481
Iter. 12: Coupled cluster CC3 energy : -109.1617185102639951
Iter. 13: Coupled cluster CC3 energy : -109.1617185411976294
Iter. 14: Coupled cluster CC3 energy : -109.1617185503120737
CC3 energy converged to within 0.10D-07 is -109.161718550312
Final 2-norm of the CC vector function: 4.94371476D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7384464536
Total RSTAR energy: -109.1323946807
Total CC3 energy: -109.1617185503
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.513959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3086388767 8.3984910556
2 0.3847828170 10.4704730706
3 0.4457398105 12.1291972425
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.853079673626709
@@ 1 2 -108.776935733317188
@@ 1 3 -108.715978739762718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3998 %
Double Excitation Contribution : 99.6002 %
||T1||/||T2|| : 0.0634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.040173 |
| 3 3 | 1 1 | 13 | | -0.040173 |
| 5 5 | 1 1 | 15 | | 0.016517 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389592 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389592 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.012646
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4705 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 | 13 13 | 511 | 0.284735 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569475 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284735 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284737 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569477 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
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 : 12.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0746 %
Double Excitation Contribution : 99.9254 %
||T1||/||T2|| : 0.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | -0.010510 |
| 2 2 | 1 1 | 11 | | 0.016433 |
| 2 2 | 2 1 | 12 | | -0.006359 |
| 3 3 | 1 1 | 13 | | -0.016433 |
| 3 3 | 2 1 | 14 | | 0.006359 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.203738 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.203738 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.631346 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.631346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.005462
Printed all double excitations greater than 0.199925
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= 0.445740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310381 8.445908
2 0.386327 10.512506
3 0.448085 12.193014
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= 0.448085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310321 8.444273
2 0.386276 10.511092
3 0.448008 12.190926
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.713710234304969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4039 %
Double Excitation Contribution : 99.5961 %
||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 | 11 | | -0.040342 |
| 3 3 | 1 1 | 13 | | -0.040342 |
| 5 5 | 1 1 | 15 | | 0.016882 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389646 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389646 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.012710
Printed all double excitations greater than 0.199596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5111 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 | 13 13 | 511 | 0.284740 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569472 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284740 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284738 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569465 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
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 : 12.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0696 %
Double Excitation Contribution : 99.9304 %
||T1||/||T2|| : 0.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | -0.010043 |
| 2 2 | 1 1 | 11 | | 0.015902 |
| 2 2 | 2 1 | 12 | | -0.006099 |
| 3 3 | 1 1 | 13 | | -0.015902 |
| 3 3 | 2 1 | 14 | | 0.006099 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.636093 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.636093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9000
Printed all single excitations greater than 0.005275
Printed all double excitations greater than 0.199930
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= 0.386276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311839 8.485564
2 0.387620 10.547670
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= 0.387620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311807 8.484710
2 0.387591 10.546890
Converged root to diff. 0.000029 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.774127479094545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4077 %
Double Excitation Contribution : 99.5923 %
||T1||/||T2|| : 0.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.040498 |
| 3 3 | 1 1 | 13 | | -0.040498 |
| 5 5 | 1 1 | 15 | | 0.017247 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389686 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389686 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.012771
Printed all double excitations greater than 0.199592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5469 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 | 13 13 | 511 | 0.284741 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.569471 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284741 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284738 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.569464 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
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= 0.311807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313589 8.533202
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313550 8.532121
Converged root to diff. 0.000040 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.848168854821409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4121 %
Double Excitation Contribution : 99.5879 %
||T1||/||T2|| : 0.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.040668 |
| 3 3 | 1 1 | 13 | | -0.040668 |
| 5 5 | 1 1 | 15 | | 0.017680 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.389739 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.389739 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.775484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.012839
Printed all double excitations greater than 0.199588
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.569084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3097858809 8.4297026272
2 0.4903838039 13.3440220970
3 0.4908032170 13.3554349105
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.851932669441609
@@ 1 2 -108.671334746456807
@@ 1 3 -108.670915333266208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1048 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8497 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.022394 |
| 3 3 | 1 1 | 13 | | 0.022394 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006473
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3245 %
Double Excitation Contribution (+/-): 9.3153 % / 88.3602 %
||T1||/||T2|| : 0.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.101114 |
| 2 2 | 2 1 | 12 | | -0.036925 |
| 3 3 | 1 1 | 13 | | -0.101114 |
| 3 3 | 2 1 | 14 | | 0.036925 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.899605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.030493
Printed all double excitations greater than 0.197662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5120 %
Double Excitation Contribution (+/-): 83.8523 % / 13.6357 %
||T1||/||T2|| : 0.1605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.063443 |
| 3 3 | 1 1 | 13 | | 0.063443 |
| 5 5 | 1 1 | 15 | | 0.122575 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.199533 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.238566 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.199533 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.238566 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.861429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.031698
Printed all double excitations greater than 0.197472
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= 0.490803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311787 8.484150
2 0.492981 13.414696
3 0.493601 13.431566
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= 0.493601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311717 8.482245
2 0.492891 13.412248
3 0.493505 13.428956
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.668213467898099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1050 %
Double Excitation Contribution (+/-): 0.0455 % / 99.8495 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.022419 |
| 3 3 | 1 1 | 13 | | 0.022419 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006481
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4048 %
Double Excitation Contribution (+/-): 9.2940 % / 88.3012 %
||T1||/||T2|| : 0.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.102996 |
| 2 2 | 2 1 | 12 | | -0.037159 |
| 3 3 | 1 1 | 13 | | -0.102996 |
| 3 3 | 2 1 | 14 | | 0.037159 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.899352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.031015
Printed all double excitations greater than 0.197581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5826 %
Double Excitation Contribution (+/-): 83.7991 % / 13.6183 %
||T1||/||T2|| : 0.1628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.065341 |
| 3 3 | 1 1 | 13 | | 0.065341 |
| 5 5 | 1 1 | 15 | | 0.123323 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.199424 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.238422 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.199424 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.238422 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.861204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.032141
Printed all double excitations greater than 0.197401
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= 0.492891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311735 8.482729
2 0.492912 13.412824
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.668806315355525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1050 %
Double Excitation Contribution (+/-): 0.0455 % / 99.8495 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.022420 |
| 3 3 | 1 1 | 13 | | 0.022420 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006481
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4048 %
Double Excitation Contribution (+/-): 9.2940 % / 88.3012 %
||T1||/||T2|| : 0.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.102996 |
| 2 2 | 2 1 | 12 | | -0.037159 |
| 3 3 | 1 1 | 13 | | -0.102996 |
| 3 3 | 2 1 | 14 | | 0.037159 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.899352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.031015
Printed all double excitations greater than 0.197581
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315998 8.598735
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315903 8.596146
Converged root to diff. 0.000095 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.845815995612696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1054 %
Double Excitation Contribution (+/-): 0.0455 % / 99.8491 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.022464 |
| 3 3 | 1 1 | 13 | | 0.022464 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006493
Printed all double excitations greater than 0.199895
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.572716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3568039054 9.7091281577
2 0.4318250511 11.7505573763
3 0.4755017232 12.9390600825
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.804914644903249
@@ 2 2 -108.729893499234848
@@ 2 3 -108.686216827110670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0003 %
Double Excitation Contribution : 79.9997 %
||T1||/||T2|| : 0.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.440226 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.662866 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213297 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.521870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.089443
Printed all double excitations greater than 0.178885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0252 %
Double Excitation Contribution : 99.9748 %
||T1||/||T2|| : 0.0159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.011234 |
| 4 3 | 1 1 | 10 | | -0.011233 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493842 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493842 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493844 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.003177
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6263 %
Double Excitation Contribution : 90.3737 %
||T1||/||T2|| : 0.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.306007 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.327282 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.794307 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.339863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.062053
Printed all double excitations greater than 0.190130
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= 0.475502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360117 9.799292
2 0.435438 11.848883
3 0.478883 13.031081
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= 0.478883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360009 9.796343
2 0.435317 11.845582
3 0.478772 13.028040
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= 0.478772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360013 9.796447
2 0.435321 11.845691
3 0.478775 13.028135
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.682943382573924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7570 %
Double Excitation Contribution : 79.2430 %
||T1||/||T2|| : 0.5118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.448616 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.660268 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212435 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.518383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.091120
Printed all double excitations greater than 0.178037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.011284 |
| 4 3 | 1 1 | 10 | | -0.011283 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493767 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493767 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493767 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.003191
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6287 %
Double Excitation Contribution : 89.3713 %
||T1||/||T2|| : 0.3449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.321829 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.315114 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.788963 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.347914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.065203
Printed all double excitations greater than 0.189073
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= 0.435321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361393 9.834013
2 0.436851 11.887322
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= 0.436851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361350 9.832838
2 0.436798 11.885876
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.724920619310012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0696 %
Double Excitation Contribution : 78.9304 %
||T1||/||T2|| : 0.5167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.452035 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.659179 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212069 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.516955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.091803
Printed all double excitations greater than 0.177686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.011302 |
| 4 3 | 1 1 | 10 | | -0.011303 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493737 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493737 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493737 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.003197
Printed all double excitations greater than 0.199974
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363643 9.895228
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363576 9.893404
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.798142623527994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6138 %
Double Excitation Contribution : 78.3862 %
||T1||/||T2|| : 0.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.457927 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.657335 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211496 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.514353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.092981
Printed all double excitations greater than 0.177072
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.477670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3451564017 9.3921834589
2 0.3583450649 9.7510652410
3 0.4000117166 10.8848725092
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.816562148622381
@@ 2 2 -108.803373485402162
@@ 2 3 -108.761706833700515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5067 %
Double Excitation Contribution (+/-): 6.9655 % / 73.5278 %
||T1||/||T2|| : 0.4923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.430992 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.503404 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.256190 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.660995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.088333
Printed all double excitations greater than 0.179436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4925 %
Double Excitation Contribution (+/-): 11.4897 % / 25.0178 %
||T1||/||T2|| : 1.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.790147 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.318891 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.333172 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.362758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.159364
Printed all double excitations greater than 0.120843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1473 %
Double Excitation Contribution (+/-): 0.1128 % / 99.7399 %
||T1||/||T2|| : 0.0384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.027140 |
| 4 3 | 1 1 | 10 | | -0.027140 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493797 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493797 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493797 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.007676
Printed all double excitations greater than 0.199853
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= 0.400012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347842 9.465267
2 0.360441 9.808106
3 0.402876 10.962808
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= 0.402876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347750 9.462746
2 0.360379 9.806404
3 0.402774 10.960050
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= 0.402774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347753 9.462836
2 0.360380 9.806434
3 0.402778 10.960149
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 -108.758940467475156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4811 %
Double Excitation Contribution (+/-): 6.5350 % / 71.9838 %
||T1||/||T2|| : 0.5230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.453154 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.492512 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.247934 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.656933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.092695
Printed all double excitations greater than 0.177222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.5820 %
Double Excitation Contribution (+/-): 11.2692 % / 25.1488 %
||T1||/||T2|| : 1.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.790592 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.333016 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.329884 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.351391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.159477
Printed all double excitations greater than 0.120695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1486 %
Double Excitation Contribution (+/-): 0.1126 % / 99.7388 %
||T1||/||T2|| : 0.0386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.027262 |
| 4 3 | 1 1 | 10 | | -0.027262 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493777 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493777 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493777 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.007711
Printed all double excitations greater than 0.199851
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= 0.360380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349138 9.500529
2 0.361440 9.835282
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= 0.361440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349105 9.499633
2 0.361429 9.834984
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.800289526741551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7095 %
Double Excitation Contribution (+/-): 6.2777 % / 71.0128 %
||T1||/||T2|| : 0.5421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.466421 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.485777 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.242861 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.654189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.095309
Printed all double excitations greater than 0.175830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4314 %
Double Excitation Contribution (+/-): 11.2066 % / 25.3620 %
||T1||/||T2|| : 1.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.789585 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.341118 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.328932 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.345457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.159288
Printed all double excitations greater than 0.120944
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349502 9.510437
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349490 9.510115
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.812228251891241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0242 %
Double Excitation Contribution (+/-): 6.2282 % / 70.7476 %
||T1||/||T2|| : 0.5469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.469753 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.484193 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.241872 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.653282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.095967
Printed all double excitations greater than 0.175472
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.572716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3568039765 9.7091300934
2 0.4318250406 11.7505570904
3 0.4755016626 12.9390584335
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.804914573765558
@@ 3 2 -108.729893509745096
@@ 3 3 -108.686216887712277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0004 %
Double Excitation Contribution : 79.9996 %
||T1||/||T2|| : 0.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.440227 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213297 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.662866 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.521870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.089444
Printed all double excitations greater than 0.178885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0252 %
Double Excitation Contribution : 99.9748 %
||T1||/||T2|| : 0.0159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.011234 |
| 4 2 | 1 1 | 5 | | 0.011233 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493847 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493838 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493842 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.493844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.003177
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6267 %
Double Excitation Contribution : 90.3733 %
||T1||/||T2|| : 0.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.306013 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.327282 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.339864 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.794305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.062054
Printed all double excitations greater than 0.190130
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= 0.475502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360117 9.799292
2 0.435438 11.848883
3 0.478883 13.031081
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= 0.478883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360009 9.796343
2 0.435317 11.845582
3 0.478772 13.028040
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= 0.478772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360013 9.796447
2 0.435321 11.845691
3 0.478775 13.028135
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.682943387676559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7570 %
Double Excitation Contribution : 79.2430 %
||T1||/||T2|| : 0.5118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.448616 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212435 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.660268 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.518383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.091120
Printed all double excitations greater than 0.178037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.011284 |
| 4 2 | 1 1 | 5 | | 0.011283 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493767 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493766 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493767 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.493766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.003191
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6287 %
Double Excitation Contribution : 89.3713 %
||T1||/||T2|| : 0.3449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.321830 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.315114 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.347914 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.788963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.065203
Printed all double excitations greater than 0.189073
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= 0.435321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361393 9.834013
2 0.436851 11.887322
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= 0.436851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361350 9.832838
2 0.436798 11.885876
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.724920619279843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0696 %
Double Excitation Contribution : 78.9304 %
||T1||/||T2|| : 0.5167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.452035 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212069 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.659179 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.516955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.091803
Printed all double excitations greater than 0.177686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.011302 |
| 4 2 | 1 1 | 5 | | 0.011303 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493737 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493737 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493737 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.493737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.003197
Printed all double excitations greater than 0.199974
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363643 9.895228
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363576 9.893404
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.798142623527809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6138 %
Double Excitation Contribution : 78.3862 %
||T1||/||T2|| : 0.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.457927 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211496 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.657335 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.514353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.092981
Printed all double excitations greater than 0.177072
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.491607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3446538480 9.3785082773
2 0.3579464466 9.7402182844
3 0.4201501916 11.4328682895
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.817064702316372
@@ 3 2 -108.803772103733664
@@ 3 3 -108.741568358710992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1649 %
Double Excitation Contribution (+/-): 7.0441 % / 73.7910 %
||T1||/||T2|| : 0.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.427037 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.505320 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.257669 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.661613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.087556
Printed all double excitations greater than 0.179817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4434 %
Double Excitation Contribution (+/-): 11.5371 % / 25.0195 %
||T1||/||T2|| : 1.3174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.789862 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.364836 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.316308 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.333872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.159303
Printed all double excitations greater than 0.120924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1200 %
Double Excitation Contribution (+/-): 14.8016 % / 14.0784 %
||T1||/||T2|| : 1.5693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.836828 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.204803 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.110094 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.379162 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.251541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.168665
Printed all double excitations greater than 0.107480
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= 0.420150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347166 9.446861
2 0.359915 9.793790
3 0.421836 11.478730
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= 0.421836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347109 9.445310
2 0.359878 9.792771
3 0.421802 11.477828
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.739916113075793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9714 %
Double Excitation Contribution (+/-): 6.6375 % / 72.3911 %
||T1||/||T2|| : 0.5151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.447535 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.495324 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.249923 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.658060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.091589
Printed all double excitations greater than 0.177796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.5720 %
Double Excitation Contribution (+/-): 11.3351 % / 25.0928 %
||T1||/||T2|| : 1.3210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.790561 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.354356 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.329346 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.330867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.159464
Printed all double excitations greater than 0.120711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5710 %
Double Excitation Contribution (+/-): 15.5232 % / 14.9058 %
||T1||/||T2|| : 1.5121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.827670 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.217425 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.388343 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.260118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.166818
Printed all double excitations greater than 0.110325
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= 0.359878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349154 9.500973
2 0.361453 9.835632
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= 0.361453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349105 9.499642
2 0.361437 9.835189
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.800281976679571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7046 %
Double Excitation Contribution (+/-): 6.2797 % / 71.0157 %
||T1||/||T2|| : 0.5420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.466368 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.485815 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.242903 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.654181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.095299
Printed all double excitations greater than 0.175836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4587 %
Double Excitation Contribution (+/-): 11.1940 % / 25.3474 %
||T1||/||T2|| : 1.3178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.789757 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.345408 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.340974 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.328743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.159322
Printed all double excitations greater than 0.120899
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349504 9.510494
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349492 9.510170
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.812226235321376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9617 %
Double Excitation Contribution (+/-): 6.2463 % / 70.7919 %
||T1||/||T2|| : 0.5459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.469097 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.484593 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.242236 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.653362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.095837
Printed all double excitations greater than 0.175543
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.525248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3845212599 10.4633557414
2 0.4453373143 12.1182447622
3 0.4650694856 12.6551844557
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.777197290363674
@@ 4 2 -108.716381236019984
@@ 4 3 -108.696649064761075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494753 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494753 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494753 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
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 : 12.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0385 %
Double Excitation Contribution : 99.9615 %
||T1||/||T2|| : 0.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.011804 |
| 2 3 | 2 1 | 6 | | -0.004574 |
| 3 2 | 1 1 | 3 | | 0.011804 |
| 3 2 | 2 1 | 4 | | -0.004574 |
| 4 1 | 1 2 | 2 | | 0.007568 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.293476 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.585622 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.315220 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.315220 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.585622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.003924
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9181 %
Double Excitation Contribution : 99.0819 %
||T1||/||T2|| : 0.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.063556 |
| 2 3 | 2 1 | 6 | | 0.022074 |
| 3 2 | 1 1 | 3 | | -0.063556 |
| 3 2 | 2 1 | 4 | | 0.022074 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.433290 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.589319 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.589320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.019163
Printed all double excitations greater than 0.199080
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= 0.465069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385896 10.500765
2 0.447437 12.175372
3 0.466696 12.699447
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= 0.466696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385859 10.499770
2 0.447382 12.173880
3 0.466653 12.698273
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.695065579533477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494751 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494751 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494751 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
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 : 12.1739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0363 %
Double Excitation Contribution : 99.9637 %
||T1||/||T2|| : 0.0191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.011483 |
| 2 3 | 2 1 | 6 | | -0.004412 |
| 3 2 | 1 1 | 3 | | 0.011483 |
| 3 2 | 2 1 | 4 | | -0.004412 |
| 4 1 | 1 2 | 2 | | 0.007267 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.281097 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.585396 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.321354 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.321354 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.585396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.003810
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9523 %
Double Excitation Contribution : 99.0477 %
||T1||/||T2|| : 0.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.064790 |
| 2 3 | 2 1 | 6 | | 0.022386 |
| 3 2 | 1 1 | 3 | | -0.064790 |
| 3 2 | 2 1 | 4 | | 0.022386 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.428378 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.587561 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.587561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.019517
Printed all double excitations greater than 0.199045
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= 0.447382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386290 10.511489
2 0.448031 12.191549
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= 0.448031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386276 10.511096
2 0.448010 12.190967
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.713708758498981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494751 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494751 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494751 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
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 : 12.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0361 %
Double Excitation Contribution : 99.9639 %
||T1||/||T2|| : 0.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.011479 |
| 2 3 | 2 1 | 6 | | -0.004400 |
| 3 2 | 1 1 | 3 | | 0.011479 |
| 3 2 | 2 1 | 4 | | -0.004400 |
| 4 1 | 1 2 | 2 | | 0.007187 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.277590 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.585649 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.322420 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.322420 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.585649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.003802
Printed all double excitations greater than 0.199964
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387619 10.547646
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387590 10.546863
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.774128444078755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.494750 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494750 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494750 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
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: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.539798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3105469058 8.4504111682
2 0.3624746949 9.8634381903
3 0.4585704758 12.4783374041
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.851171644540727
@@ 4 2 -108.799243855375238
@@ 4 3 -108.703148074520684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1049 %
Double Excitation Contribution (+/-): 0.0455 % / 99.8496 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.022409 |
| 3 2 | 1 1 | 3 | | 0.022409 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493429 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491427 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491427 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006477
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2930 %
Double Excitation Contribution (+/-): 0.1436 % / 99.5634 %
||T1||/||T2|| : 0.0542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.037346 |
| 3 2 | 1 1 | 3 | | 0.037346 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.502742 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.472833 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.472833 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.502742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.010826
Printed all double excitations greater than 0.199707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5512 %
Double Excitation Contribution (+/-): 1.6020 % / 97.8468 %
||T1||/||T2|| : 0.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.048695 |
| 2 3 | 2 1 | 6 | | -0.019612 |
| 3 2 | 1 1 | 3 | | -0.048695 |
| 3 2 | 2 1 | 4 | | 0.019612 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.871866 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.250272 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.250272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.014848
Printed all double excitations greater than 0.199448
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= 0.458570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312581 8.505754
2 0.365001 9.932178
3 0.461930 12.569750
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= 0.461930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312498 8.503516
2 0.364900 9.929433
3 0.461796 12.566106
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= 0.461796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312502 8.503605
2 0.364904 9.929543
3 0.461801 12.566250
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.699917345518870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1050 %
Double Excitation Contribution (+/-): 0.0455 % / 99.8495 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.022415 |
| 3 2 | 1 1 | 3 | | 0.022415 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493365 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491488 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491488 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006479
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2963 %
Double Excitation Contribution (+/-): 0.1412 % / 99.5625 %
||T1||/||T2|| : 0.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.037547 |
| 3 2 | 1 1 | 3 | | 0.037547 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.501981 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.474230 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.474230 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.501981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.010887
Printed all double excitations greater than 0.199703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5939 %
Double Excitation Contribution (+/-): 1.6808 % / 97.7252 %
||T1||/||T2|| : 0.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.050626 |
| 2 3 | 2 1 | 6 | | -0.020163 |
| 3 2 | 1 1 | 3 | | -0.050626 |
| 3 2 | 2 1 | 4 | | 0.020164 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.867111 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.252422 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.252422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.015413
Printed all double excitations greater than 0.199405
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= 0.364904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314797 8.566055
2 0.367714 10.005997
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= 0.367714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314732 8.564292
2 0.367636 10.003884
Converged root to diff. 0.000078 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.794082559267153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1052 %
Double Excitation Contribution (+/-): 0.0455 % / 99.8493 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.022439 |
| 3 2 | 1 1 | 3 | | 0.022439 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493259 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491590 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491590 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006486
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3006 %
Double Excitation Contribution (+/-): 0.1386 % / 99.5608 %
||T1||/||T2|| : 0.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.037809 |
| 3 2 | 1 1 | 3 | | 0.037809 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.501071 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.475792 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.475792 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.501071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.010965
Printed all double excitations greater than 0.199699
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315931 8.596922
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315904 8.596193
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.845814270202339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1054 %
Double Excitation Contribution (+/-): 0.0455 % / 99.8491 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.022464 |
| 3 2 | 1 1 | 3 | | 0.022464 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.493163 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.491685 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491685 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006494
Printed all double excitations greater than 0.199895
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.680338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2094728780 5.7000469639
2 0.3120721687 8.4919156835
3 0.6150096912 16.7352650001
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.952245672345185
@@ 5 2 -108.849646381619849
@@ 5 3 -108.546708859111448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3755 %
Double Excitation Contribution : 3.6245 %
||T1||/||T2|| : 5.1565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.692168 |
| 7 3 | 1 1 | 16 | | -0.692168 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040554 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039855 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039855 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040554 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057237 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.067813 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.057237 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.067813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9062 %
Double Excitation Contribution : 3.0938 %
||T1||/||T2|| : 5.5966
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 | | -0.393217 |
| 6 2 | 1 1 | 13 | | 0.626517 |
| 7 3 | 1 1 | 16 | | 0.626517 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.036029 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.042929 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.042929 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062774 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0008 %
Double Excitation Contribution : 8.9992 %
||T1||/||T2|| : 3.1799
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 | | 0.864794 |
| 6 2 | 1 1 | 13 | | 0.233610 |
| 7 3 | 1 1 | 16 | | 0.233610 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100671 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104279 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104279 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076091 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.090915 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076091 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.090915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190789
Printed all double excitations greater than 0.059997
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= 0.615010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211692 5.760433
2 0.318757 8.673815
3 0.617605 16.805897
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= 0.617605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211611 5.758238
2 0.318511 8.667113
3 0.617506 16.803196
Converged root to diff. 0.000099 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.544212438905959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3665 %
Double Excitation Contribution : 3.6335 %
||T1||/||T2|| : 5.1499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.692097 |
| 7 3 | 1 1 | 16 | | -0.692097 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040559 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040916 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040916 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040559 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.056907 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.067589 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.056907 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.067589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8689 %
Double Excitation Contribution : 3.1311 %
||T1||/||T2|| : 5.5622
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 | | -0.404999 |
| 6 2 | 1 1 | 13 | | 0.622546 |
| 7 3 | 1 1 | 16 | | 0.622546 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.037016 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.043374 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.043374 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062638 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196844
Printed all double excitations greater than 0.035390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0272 %
Double Excitation Contribution : 8.9728 %
||T1||/||T2|| : 3.1851
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 | | 0.861048 |
| 6 2 | 1 1 | 13 | | 0.239291 |
| 7 3 | 1 1 | 16 | | 0.239291 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100193 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104148 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104148 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076141 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.090965 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076141 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.090965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190816
Printed all double excitations greater than 0.059909
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= 0.318511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219561 5.974558
2 0.340096 9.254473
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= 0.340096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219083 5.961539
2 0.338899 9.221920
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= 0.338899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219108 5.962242
2 0.338960 9.223577
Converged root to diff. -0.000061 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.822758320419183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3415 %
Double Excitation Contribution : 3.6585 %
||T1||/||T2|| : 5.1316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.691874 |
| 7 3 | 1 1 | 16 | | -0.691874 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040541 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.044314 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.044314 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040541 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.055680 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.066769 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.055680 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.066769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7400 %
Double Excitation Contribution : 3.2600 %
||T1||/||T2|| : 5.4475
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 | | -0.444797 |
| 6 2 | 1 1 | 13 | | 0.608131 |
| 7 3 | 1 1 | 16 | | 0.608131 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.040228 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.044873 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.044873 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061921 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196713
Printed all double excitations greater than 0.036111
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221617 6.030515
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221570 6.029226
Converged root to diff. 0.000047 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.940148569255683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3343 %
Double Excitation Contribution : 3.6657 %
||T1||/||T2|| : 5.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.691802 |
| 7 3 | 1 1 | 16 | | -0.691802 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040520 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045429 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045429 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040520 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.055243 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.066453 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.055243 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.066453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038292
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.450761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0995056059 2.7076852730
2 0.1536769203 4.1817617238
3 0.4438403663 12.0775107358
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.062212944418789
@@ 5 2 -109.008041629962960
@@ 5 3 -108.717878183992198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4738 %
Double Excitation Contribution (+/-): 0.1308 % / 0.3954 %
||T1||/||T2|| : 13.7493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.699025 |
| 7 3 | 1 1 | 16 | | 0.699025 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016617 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4555 %
Double Excitation Contribution (+/-): 0.0832 % / 0.4613 %
||T1||/||T2|| : 13.5155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.701481 |
| 7 3 | 1 1 | 16 | | 0.701481 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015050 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015050 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016809 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3836 %
Double Excitation Contribution (+/-): 0.2050 % / 1.4114 %
||T1||/||T2|| : 7.8016
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 | | 0.972736 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044620 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044620 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.038991 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.038991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
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= 0.443840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099550 2.708895
2 0.153799 4.185073
3 0.443877 12.078512
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.717841404363355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4738 %
Double Excitation Contribution (+/-): 0.1308 % / 0.3954 %
||T1||/||T2|| : 13.7492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.699024 |
| 7 3 | 1 1 | 16 | | 0.699024 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016617 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4555 %
Double Excitation Contribution (+/-): 0.0832 % / 0.4613 %
||T1||/||T2|| : 13.5155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.701481 |
| 7 3 | 1 1 | 16 | | 0.701481 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015050 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015050 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016809 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3836 %
Double Excitation Contribution (+/-): 0.2050 % / 1.4114 %
||T1||/||T2|| : 7.8016
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 | | 0.972736 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044620 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044620 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.038991 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.038991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
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= 0.153799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101294 2.756343
2 0.158171 4.304049
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= 0.158171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101273 2.755777
2 0.158117 4.302572
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.003601945169791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4772 %
Double Excitation Contribution (+/-): 0.1303 % / 0.3924 %
||T1||/||T2|| : 13.7947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698897 |
| 7 3 | 1 1 | 16 | | 0.698897 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016421 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4536 %
Double Excitation Contribution (+/-): 0.0820 % / 0.4644 %
||T1||/||T2|| : 13.4915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.701370 |
| 7 3 | 1 1 | 16 | | 0.701370 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014984 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014984 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016681 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014784
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101563 2.763677
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101562 2.763641
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 -109.060156603765890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4778 %
Double Excitation Contribution (+/-): 0.1301 % / 0.3920 %
||T1||/||T2|| : 13.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698881 |
| 7 3 | 1 1 | 16 | | 0.698881 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016398 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014452
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.674990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2173415511 5.9141644524
2 0.4905417351 13.3483196260
3 0.6083186248 16.5531918209
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.944376999190567
@@ 6 2 -108.671176815167328
@@ 6 3 -108.553399925534904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6471 %
Double Excitation Contribution : 6.3529 %
||T1||/||T2|| : 3.8394
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 | | 0.963230 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080406 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.149852 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087991 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193543
Printed all double excitations greater than 0.050410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1053 %
Double Excitation Contribution : 5.8947 %
||T1||/||T2|| : 3.9956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.951469 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.141554 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053035 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3367 %
Double Excitation Contribution : 66.6633 %
||T1||/||T2|| : 0.7072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.177158 |
| 6 1 | 1 1 | 1 | | 0.527442 |
| 6 1 | 1 2 | 4 | | -0.120887 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.607951 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.224733 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.448436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.115476
Printed all double excitations greater than 0.163295
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= 0.608319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218416 5.943392
2 0.492013 13.388343
3 0.611198 16.631536
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= 0.611198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218371 5.942181
2 0.491953 13.386735
3 0.611076 16.628229
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= 0.611076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218373 5.942231
2 0.491956 13.386803
3 0.611082 16.628378
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.550636877257517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6517 %
Double Excitation Contribution : 6.3483 %
||T1||/||T2|| : 3.8409
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 | | 0.963237 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080109 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.149964 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088071 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193548
Printed all double excitations greater than 0.050392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1855 %
Double Excitation Contribution : 5.8145 %
||T1||/||T2|| : 4.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.951864 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.139479 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.052502 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194098
Printed all double excitations greater than 0.048227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7267 %
Double Excitation Contribution : 66.2733 %
||T1||/||T2|| : 0.7134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.174523 |
| 6 1 | 1 1 | 1 | | 0.531631 |
| 6 1 | 1 2 | 4 | | -0.122410 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.605715 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.222690 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.447907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.116149
Printed all double excitations greater than 0.162817
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= 0.491956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220076 5.988584
2 0.494291 13.450353
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= 0.494291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220047 5.987774
2 0.494250 13.449216
Converged root to diff. 0.000042 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.667468933417894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6653 %
Double Excitation Contribution : 6.3347 %
||T1||/||T2|| : 3.8453
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 | | 0.963278 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.079589 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.150052 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088121 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193562
Printed all double excitations greater than 0.050338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3142 %
Double Excitation Contribution : 5.6858 %
||T1||/||T2|| : 4.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.952512 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136123 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.051666 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047690
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223191 6.073329
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223161 6.072517
Converged root to diff. 0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.938557652707189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7091 %
Double Excitation Contribution : 6.2909 %
||T1||/||T2|| : 3.8595
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 | | 0.963448 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078594 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.149874 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087968 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193607
Printed all double excitations greater than 0.050163
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.667402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1727534141 4.7008595256
2 0.4421361618 12.0311369723
3 0.5806444862 15.8001402043
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.988965136177711
@@ 6 2 -108.719582388495922
@@ 6 3 -108.581074064077740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7080 %
Double Excitation Contribution (+/-): 0.2218 % / 1.0702 %
||T1||/||T2|| : 8.7407
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 | | 0.987745 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025949 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028842 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023717 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053497 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023323 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8773 %
Double Excitation Contribution (+/-): 0.0986 % / 1.0242 %
||T1||/||T2|| : 9.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.973563 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022462 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.048792 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024629 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.035485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0618 %
Double Excitation Contribution (+/-): 13.8832 % / 72.0549 %
||T1||/||T2|| : 0.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.093653 |
| 6 1 | 1 1 | 1 | | 0.349781 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.559925 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.359478 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.599064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.074998
Printed all double excitations greater than 0.185406
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= 0.580644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174104 4.737602
2 0.443721 12.074270
3 0.584793 15.913014
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= 0.584793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174048 4.736085
2 0.443654 12.072444
3 0.584609 15.908020
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= 0.584609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174050 4.736153
2 0.443657 12.072525
3 0.584617 15.908240
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.577101483637435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7092 %
Double Excitation Contribution (+/-): 0.2205 % / 1.0703 %
||T1||/||T2|| : 8.7447
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 | | 0.987699 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025814 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029201 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023777 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053530 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023331 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8909 %
Double Excitation Contribution (+/-): 0.0986 % / 1.0105 %
||T1||/||T2|| : 9.4428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.973477 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022331 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.047982 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024396 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.035230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8601 %
Double Excitation Contribution (+/-): 13.5346 % / 71.6053 %
||T1||/||T2|| : 0.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.093842 |
| 6 1 | 1 1 | 1 | | 0.361675 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.554651 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.354923 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.601025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.077098
Printed all double excitations greater than 0.184543
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= 0.443657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175927 4.787227
2 0.445906 12.133728
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= 0.445906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175902 4.786543
2 0.445876 12.132899
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.715842688582569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7118 %
Double Excitation Contribution (+/-): 0.2188 % / 1.0694 %
||T1||/||T2|| : 8.7538
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 | | 0.987639 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025580 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029677 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023844 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053515 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023388 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9120 %
Double Excitation Contribution (+/-): 0.0986 % / 0.9894 %
||T1||/||T2|| : 9.5349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.973372 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022147 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.046759 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024053 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.034654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020861
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178741 4.863796
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178718 4.863169
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.983000368185614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7197 %
Double Excitation Contribution (+/-): 0.2155 % / 1.0647 %
||T1||/||T2|| : 8.7811
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 | | 0.987561 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025241 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030237 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023905 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053361 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023350 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022630
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.674990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2173415511 5.9141644524
2 0.4905417351 13.3483196260
3 0.6083186248 16.5531918209
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.944376999190567
@@ 7 2 -108.671176815167328
@@ 7 3 -108.553399925534904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6471 %
Double Excitation Contribution : 6.3529 %
||T1||/||T2|| : 3.8394
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 | | 0.963230 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080406 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087991 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.149852 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193543
Printed all double excitations greater than 0.050410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1053 %
Double Excitation Contribution : 5.8947 %
||T1||/||T2|| : 3.9956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.951469 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.141554 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053035 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3367 %
Double Excitation Contribution : 66.6633 %
||T1||/||T2|| : 0.7072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.177158 |
| 7 1 | 1 1 | 1 | | 0.527442 |
| 7 1 | 1 2 | 4 | | -0.120887 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.224733 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.607951 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.448436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.115476
Printed all double excitations greater than 0.163295
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= 0.608319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218416 5.943392
2 0.492013 13.388343
3 0.611198 16.631536
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= 0.611198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218371 5.942181
2 0.491953 13.386735
3 0.611076 16.628229
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= 0.611076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218373 5.942231
2 0.491956 13.386803
3 0.611082 16.628378
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.550636877257517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6517 %
Double Excitation Contribution : 6.3483 %
||T1||/||T2|| : 3.8409
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 | | 0.963237 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080109 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088071 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.149964 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193548
Printed all double excitations greater than 0.050392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1855 %
Double Excitation Contribution : 5.8145 %
||T1||/||T2|| : 4.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.951864 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.139479 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.052502 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194098
Printed all double excitations greater than 0.048227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7267 %
Double Excitation Contribution : 66.2733 %
||T1||/||T2|| : 0.7134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.174523 |
| 7 1 | 1 1 | 1 | | 0.531631 |
| 7 1 | 1 2 | 4 | | -0.122410 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.222690 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.605715 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.447907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.116149
Printed all double excitations greater than 0.162817
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= 0.491956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220076 5.988584
2 0.494291 13.450353
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= 0.494291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220047 5.987774
2 0.494250 13.449216
Converged root to diff. 0.000042 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.667468933417894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6653 %
Double Excitation Contribution : 6.3347 %
||T1||/||T2|| : 3.8453
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 | | 0.963278 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.079589 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088121 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.150052 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193562
Printed all double excitations greater than 0.050338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3142 %
Double Excitation Contribution : 5.6858 %
||T1||/||T2|| : 4.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.952512 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136123 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.051666 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047690
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223191 6.073329
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223161 6.072517
Converged root to diff. 0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.938557652707189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7091 %
Double Excitation Contribution : 6.2909 %
||T1||/||T2|| : 3.8595
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 | | 0.963448 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078594 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087968 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.149874 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193607
Printed all double excitations greater than 0.050163
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.667402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1727534141 4.7008595256
2 0.4421361618 12.0311369723
3 0.5806444862 15.8001402043
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.988965136177711
@@ 7 2 -108.719582388495922
@@ 7 3 -108.581074064077740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7080 %
Double Excitation Contribution (+/-): 0.2218 % / 1.0702 %
||T1||/||T2|| : 8.7407
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 | | 0.987745 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025949 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023323 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053497 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023717 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028842 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8773 %
Double Excitation Contribution (+/-): 0.0986 % / 1.0242 %
||T1||/||T2|| : 9.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.973563 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022462 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.048792 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024629 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.035485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0618 %
Double Excitation Contribution (+/-): 13.8832 % / 72.0549 %
||T1||/||T2|| : 0.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.093653 |
| 7 1 | 1 1 | 1 | | 0.349781 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.359478 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.559925 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.599064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.074998
Printed all double excitations greater than 0.185406
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= 0.580644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174104 4.737602
2 0.443721 12.074270
3 0.584793 15.913014
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= 0.584793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174048 4.736085
2 0.443654 12.072444
3 0.584609 15.908020
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= 0.584609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174050 4.736153
2 0.443657 12.072525
3 0.584617 15.908240
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.577101483637435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7092 %
Double Excitation Contribution (+/-): 0.2205 % / 1.0703 %
||T1||/||T2|| : 8.7447
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 | | 0.987699 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025814 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023331 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053530 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023777 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029201 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8909 %
Double Excitation Contribution (+/-): 0.0986 % / 1.0105 %
||T1||/||T2|| : 9.4428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.973477 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022331 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.047982 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024396 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.035230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8601 %
Double Excitation Contribution (+/-): 13.5346 % / 71.6053 %
||T1||/||T2|| : 0.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.093842 |
| 7 1 | 1 1 | 1 | | 0.361675 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.354923 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.554651 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.601025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.077098
Printed all double excitations greater than 0.184543
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= 0.443657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175927 4.787227
2 0.445906 12.133728
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= 0.445906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175902 4.786543
2 0.445876 12.132899
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.715842688582569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7118 %
Double Excitation Contribution (+/-): 0.2188 % / 1.0694 %
||T1||/||T2|| : 8.7538
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 | | 0.987639 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025580 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023388 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053515 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023844 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029677 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9120 %
Double Excitation Contribution (+/-): 0.0986 % / 0.9894 %
||T1||/||T2|| : 9.5349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.973372 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022147 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.046759 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024053 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.034654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020861
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178741 4.863796
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178718 4.863169
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.983000368185614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7197 %
Double Excitation Contribution (+/-): 0.2155 % / 1.0647 %
||T1||/||T2|| : 8.7811
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 | | 0.987561 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025241 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023350 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053361 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023905 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030237 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022630
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.970722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1759064380 4.7866576689
2 0.1958447101 5.3292056519
3 0.8013921523 21.8069897602
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.985812112330734
@@ 8 2 -108.965873840216119
@@ 8 3 -108.360326397969487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1034 %
Double Excitation Contribution : 1.8966 %
||T1||/||T2|| : 7.1921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.698137 |
| 7 2 | 1 1 | 3 | | 0.698138 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010766 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010766 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006466 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006466 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.009129 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007587 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.009129 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007587 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014628 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005689 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014628 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005689 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012278 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005851 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020590 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.008201 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020514 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.012380 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014521 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016582 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015992 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016582 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012278 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005851 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009661 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020514 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.012380 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020590 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009661 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.008201 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014521 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015992 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007549 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013608 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022400 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009913 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022400 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008130 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005848 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006242 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005796 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006015 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009913 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008529 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005542 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005609 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006755 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007323 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012173 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012173 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024325 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024325 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006755 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007474 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007323 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007586 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007550 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013608 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009913 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009913 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022400 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005796 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022400 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008130 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005848 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006242 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006015 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008529 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005542 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005609 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006755 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007323 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012173 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012173 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024325 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006755 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007323 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024325 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007474 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007586 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.014688 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020464 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005851 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014521 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007791 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012733 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008518 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007084 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007319 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012278 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005944 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.009911 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006019 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008576 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019874 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.005731 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006379 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006815 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007549 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012278 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005851 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014521 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006019 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.005731 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005943 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008576 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.009911 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.014688 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007791 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012733 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007084 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007319 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006379 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007549 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020464 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019874 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006815 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198094
Printed all double excitations greater than 0.005509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4360 %
Double Excitation Contribution : 3.5640 %
||T1||/||T2|| : 5.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.692601 |
| 7 2 | 1 1 | 3 | | 0.692601 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.059160 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068913 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.059160 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9165 %
Double Excitation Contribution : 99.0835 %
||T1||/||T2|| : 0.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.055259 |
| 7 2 | 1 1 | 3 | | 0.055245 |
| 8 1 | 1 2 | 2 | | 0.053012 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.685470 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.685992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.019147
Printed all double excitations greater than 0.199081
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= 0.801392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185228 5.040313
2 0.204681 5.569649
3 0.821698 22.359547
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= 0.821698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184280 5.014510
2 0.203772 5.544907
3 0.819561 22.301398
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= 0.819561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184381 5.017257
2 0.203868 5.547540
3 0.819790 22.307618
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= 0.819790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184370 5.016975
2 0.203858 5.547269
3 0.819766 22.306954
Converged root to diff. 0.000024 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.341953039976161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0410 %
Double Excitation Contribution : 1.9590 %
||T1||/||T2|| : 7.0743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.697788 |
| 7 2 | 1 1 | 3 | | 0.697788 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010897 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010897 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006470 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006470 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.009486 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007770 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.009486 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007770 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014710 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005736 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014710 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005736 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012290 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005863 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022685 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.009190 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022278 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.013269 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014527 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016665 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016028 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016665 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012290 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005863 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009714 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022278 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.013269 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022685 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009714 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.009190 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014527 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016028 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007562 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013638 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022431 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009958 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022431 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008138 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005789 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006237 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005810 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006038 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009958 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008540 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005714 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006767 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007294 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012284 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012284 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024355 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024355 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006767 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007503 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007294 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007607 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007562 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013638 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009958 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009958 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022431 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005810 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022431 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008138 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005789 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006237 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006038 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008540 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005714 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006767 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007294 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012284 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012284 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024355 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006767 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007294 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024355 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007503 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007607 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.013752 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020507 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005863 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014527 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007795 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012721 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008528 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007118 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007315 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012290 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007784 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.010794 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008191 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008589 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019870 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006715 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006360 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006794 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007568 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012290 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005863 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014527 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008191 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006715 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007784 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008589 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.010794 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.013752 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007795 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012721 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007118 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007315 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006360 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007568 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020507 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019870 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006794 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198031
Printed all double excitations greater than 0.005599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3988 %
Double Excitation Contribution : 3.6012 %
||T1||/||T2|| : 5.1738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.692344 |
| 7 2 | 1 1 | 3 | | 0.692344 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.058081 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068314 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.058082 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8330 %
Double Excitation Contribution : 99.1670 %
||T1||/||T2|| : 0.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.050709 |
| 7 2 | 1 1 | 3 | | 0.050691 |
| 8 1 | 1 2 | 2 | | 0.054270 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683215 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.018253
Printed all double excitations greater than 0.199165
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= 0.203858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202812 5.518792
2 0.221914 6.038583
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= 0.221914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202464 5.509335
2 0.221566 6.029109
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= 0.221566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202471 5.509514
2 0.221572 6.029288
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.940146294920481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9023 %
Double Excitation Contribution : 2.0977 %
||T1||/||T2|| : 6.8316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.696979 |
| 7 2 | 1 1 | 3 | | 0.696979 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011252 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011252 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006501 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006501 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.010277 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008157 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.010277 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008157 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014910 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005860 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014910 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005860 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012284 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005879 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026711 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011017 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.025638 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.014906 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014504 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016783 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016041 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016783 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012284 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005879 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009868 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.025638 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.014906 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026711 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009868 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011017 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014504 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016041 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007578 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013682 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022457 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010043 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022457 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008095 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006205 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005836 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006077 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010043 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008558 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006122 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006789 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007223 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012497 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012497 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024373 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024373 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006789 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007562 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007223 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007652 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007578 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013682 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010043 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010043 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022457 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005836 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022457 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008095 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006205 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006077 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008558 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006122 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006789 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007223 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012497 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012497 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024373 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006789 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007223 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024373 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007562 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007652 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011590 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020487 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005879 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014504 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007784 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012651 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008508 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007194 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007289 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012284 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.011548 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.012488 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012621 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008612 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019745 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008599 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006311 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006741 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007605 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012284 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005879 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014504 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012621 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008599 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.011548 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008612 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.012488 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011590 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007784 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012651 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007194 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007289 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006311 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007605 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020487 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019745 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006741 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.005793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3348 %
Double Excitation Contribution : 3.6652 %
||T1||/||T2|| : 5.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.691802 |
| 7 2 | 1 1 | 3 | | 0.691802 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.055243 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.066458 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.055243 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.066458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038289
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202834 5.519388
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202827 5.519206
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.958891472076317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8992 %
Double Excitation Contribution : 2.1008 %
||T1||/||T2|| : 6.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.696965 |
| 7 2 | 1 1 | 3 | | 0.696965 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011262 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011262 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006505 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006505 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.010299 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008174 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.010299 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008174 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014920 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.005868 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014920 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.005868 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012284 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005879 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026777 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011060 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.025696 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.014946 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014505 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016784 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016042 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016784 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012284 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005879 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009877 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.025696 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.014946 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026777 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009877 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011060 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014505 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016042 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007580 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013684 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022459 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010046 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022459 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008095 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006204 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005838 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006079 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010046 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008561 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006126 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006790 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007224 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012498 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012498 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024377 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024377 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006790 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007563 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007224 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007656 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007580 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013684 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010046 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010046 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022459 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005838 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022459 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008095 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006204 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006079 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008561 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006126 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006790 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007224 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012498 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012498 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024377 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006790 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007224 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024377 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007563 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007656 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011566 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020480 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005879 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014505 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007785 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012650 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008508 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007196 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007290 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012284 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.011610 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.012524 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012691 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008615 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019738 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008638 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006312 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006742 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.007607 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012284 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005879 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014505 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012691 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008638 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.011610 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008615 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.012524 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011566 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007785 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012650 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007196 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007290 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006312 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.007607 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020480 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019738 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006742 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.005798
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.740062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1471552822 4.0042989235
2 0.1767777589 4.8103675171
3 0.6460251012 17.5792372374
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.014563268072962
@@ 8 2 -108.984940791415596
@@ 8 3 -108.515693449135725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4594 %
Double Excitation Contribution (+/-): 0.0849 % / 0.4557 %
||T1||/||T2|| : 13.5635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701632 |
| 7 2 | 1 1 | 3 | | 0.701632 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016936 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9534 %
Double Excitation Contribution (+/-): 0.1041 % / 0.9425 %
||T1||/||T2|| : 9.7235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.700762 |
| 7 2 | 1 1 | 3 | | 0.700763 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.030103 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.034603 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.030103 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.034602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0755 %
Double Excitation Contribution (+/-): 0.3775 % / 98.5469 %
||T1||/||T2|| : 0.1043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.038552 |
| 8 1 | 1 2 | 2 | | -0.094960 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692727 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.020741
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
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149607 4.071012
2 0.179510 4.884711
3 0.649716 17.679669
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= 0.649716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149520 4.068648
2 0.179409 4.881979
3 0.649574 17.675797
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= 0.649574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149523 4.068739
2 0.179413 4.882078
3 0.649579 17.675941
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.512139637240026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4579 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4579 %
||T1||/||T2|| : 13.5444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701577 |
| 7 2 | 1 1 | 3 | | 0.701577 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016886 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9583 %
Double Excitation Contribution (+/-): 0.1035 % / 0.9382 %
||T1||/||T2|| : 9.7466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.700734 |
| 7 2 | 1 1 | 3 | | 0.700734 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.029725 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.034397 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.029725 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.034397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0855 %
Double Excitation Contribution (+/-): 0.3765 % / 98.5380 %
||T1||/||T2|| : 0.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.038831 |
| 8 1 | 1 2 | 2 | | -0.095377 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692629 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.020837
Printed all double excitations greater than 0.198912
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= 0.179413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157841 4.295069
2 0.188887 5.139882
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= 0.188887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157720 4.291768
2 0.188746 5.136029
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= 0.188746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157721 4.291817
2 0.188748 5.136084
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.972970941920607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4537 %
Double Excitation Contribution (+/-): 0.0821 % / 0.4642 %
||T1||/||T2|| : 13.4929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701378 |
| 7 2 | 1 1 | 3 | | 0.701378 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016688 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9789 %
Double Excitation Contribution (+/-): 0.1011 % / 0.9200 %
||T1||/||T2|| : 9.8456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.700631 |
| 7 2 | 1 1 | 3 | | 0.700631 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.028311 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.033570 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.028311 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.033570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020210
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158120 4.302661
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158115 4.302526
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.003603613142701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4536 %
Double Excitation Contribution (+/-): 0.0820 % / 0.4644 %
||T1||/||T2|| : 13.4915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701372 |
| 7 2 | 1 1 | 3 | | 0.701372 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016684 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014784
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7384464536
Total MP2 energy: -109.1804171252
Total CC2 energy: -109.2023197074
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7383387 | 20.09122 | 162046.603 | 88.81 |
| ^1Ag | 2 | 0.9192430 | 25.01387 | 201750.515 | 54.63 |
| ^1Ag | 3 | 0.9471225 | 25.77251 | 207869.365 | 63.46 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6815651 | 18.54633 | 149586.252 | 96.66 |
| ^3Ag | 2 | 0.9215448 | 25.07651 | 202255.712 | 92.13 |
| ^3Ag | 3 | 0.9496392 | 25.84100 | 208421.715 | 82.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4794873 | 13.04751 | 105235.297 | 85.06 |
| ^1B3u | 2 | 0.9765612 | 26.57358 | 214330.403 | 83.52 |
| ^1B3u | 3 | 1.0360333 | 28.19190 | 227383.022 | 93.62 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3944731 | 10.73416 | 86576.842 | 96.92 |
| ^3B3u | 2 | 0.9511570 | 25.88230 | 208754.823 | 92.32 |
| ^3B3u | 3 | 1.0066292 | 27.39177 | 220929.571 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4794882 | 13.04754 | 105235.500 | 85.06 |
| ^1B2u | 2 | 0.9765612 | 26.57358 | 214330.408 | 83.52 |
| ^1B2u | 3 | 1.0360336 | 28.19191 | 227383.085 | 93.62 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3944733 | 10.73417 | 86576.886 | 96.92 |
| ^3B2u | 2 | 0.9511571 | 25.88230 | 208754.842 | 92.32 |
| ^3B2u | 3 | 1.0066309 | 27.39182 | 220929.936 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9471223 | 25.77251 | 207869.319 | 48.15 |
| ^1B1g | 2 | 0.9552599 | 25.99394 | 209655.318 | 48.74 |
| ^1B1g | 3 | 1.0702001 | 29.12162 | 234881.761 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9496389 | 25.84099 | 208421.654 | 82.60 |
| ^3B1g | 2 | 0.9541599 | 25.96401 | 209413.884 | 78.70 |
| ^3B1g | 3 | 1.0701998 | 29.12162 | 234881.703 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2827351 | 7.69361 | 62053.186 | 97.66 |
| ^1B1u | 2 | 0.4149109 | 11.29030 | 91062.426 | 97.01 |
| ^1B1u | 3 | 0.6448592 | 17.54751 | 141530.225 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1635564 | 4.45059 | 35896.471 | 99.49 |
| ^3B1u | 2 | 0.2115101 | 5.75548 | 46421.093 | 99.47 |
| ^3B1u | 3 | 0.4748535 | 12.92142 | 104218.286 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2478595 | 6.74460 | 54398.872 | 94.55 |
| ^1B2g | 2 | 0.5598412 | 15.23406 | 122870.949 | 97.78 |
| ^1B2g | 3 | 0.8051830 | 21.91014 | 176717.243 | 84.05 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2077026 | 5.65188 | 45585.456 | 98.54 |
| ^3B2g | 2 | 0.5062017 | 13.77445 | 111098.424 | 99.41 |
| ^3B2g | 3 | 0.7789196 | 21.19548 | 170953.097 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2478595 | 6.74460 | 54398.872 | 94.55 |
| ^1B3g | 2 | 0.5598412 | 15.23406 | 122870.949 | 97.78 |
| ^1B3g | 3 | 0.8051830 | 21.91014 | 176717.243 | 84.05 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2077026 | 5.65188 | 45585.456 | 98.54 |
| ^3B3g | 2 | 0.5062017 | 13.77445 | 111098.424 | 99.41 |
| ^3B3g | 3 | 0.7789196 | 21.19548 | 170953.097 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2550573 | 6.94046 | 55978.601 | 98.17 |
| ^1Au | 2 | 0.2827348 | 7.69361 | 62053.120 | 97.66 |
| ^1Au | 3 | 1.1386999 | 30.98560 | 249915.739 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2115034 | 5.75530 | 46419.640 | 99.46 |
| ^3Au | 2 | 0.2501482 | 6.80688 | 54901.173 | 99.28 |
| ^3Au | 3 | 1.1305230 | 30.76309 | 248121.105 | 97.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4639810503
2 ^1Ag -108.2830767173
3 ^1Ag -108.2551971848
1 ^3Ag -108.5207545887
2 ^3Ag -108.2807748685
3 ^3Ag -108.2526804909
1 ^1B3u -108.7228324099
2 ^1B3u -108.2257585265
3 ^1B3u -108.1662864187
1 ^3B3u -108.8078465854
2 ^3B3u -108.2511627414
3 ^3B3u -108.1956905064
1 ^1B2u -108.7228314831
2 ^1B2u -108.2257585061
3 ^1B2u -108.1662861310
1 ^3B2u -108.8078463872
2 ^3B2u -108.2511626512
3 ^3B2u -108.1956888413
1 ^1B1g -108.2551973922
2 ^1B1g -108.2470597814
3 ^1B1g -108.1321196491
1 ^3B1g -108.2526807689
2 ^3B1g -108.2481598351
3 ^3B1g -108.1321199160
1 ^1B1u -108.9195845841
2 ^1B1u -108.7874087602
3 ^1B1u -108.5574605466
1 ^3B1u -109.0387633491
2 ^3B1u -108.9908096451
3 ^3B1u -108.7274662536
1 ^1B2g -108.9544602088
2 ^1B2g -108.6424784667
3 ^1B2g -108.3971366946
1 ^3B2g -108.9946170874
2 ^3B2g -108.6961180382
3 ^3B2g -108.4234000790
1 ^1B3g -108.9544602088
2 ^1B3g -108.6424784667
3 ^1B3g -108.3971366946
1 ^3B3g -108.9946170874
2 ^3B3g -108.6961180382
3 ^3B3g -108.4234000790
1 ^1Au -108.9472624332
2 ^1Au -108.9195848857
3 ^1Au -108.0636198071
1 ^3Au -108.9908162651
2 ^3Au -108.9521715535
3 ^3Au -108.0717967572
Total SCF energy: -108.7384464536
Total RSTAR energy: -109.2023197074
Total CCSD energy: -109.1323946807
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3695276 | 10.05536 | 81101.934 | 0.55 |
| ^1Ag | 2 | 0.4361940 | 11.86944 | 95733.512 | 0.00 |
| ^1Ag | 3 | 0.5139587 | 13.98553 | 112800.897 | 0.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3682812 | 10.02144 | 80828.389 | 0.11 |
| ^3Ag | 2 | 0.5637956 | 15.34166 | 123738.834 | 5.24 |
| ^3Ag | 3 | 0.5690839 | 15.48556 | 124899.489 | 5.76 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4179074 | 11.37184 | 91720.075 | 44.89 |
| ^1B3u | 2 | 0.5410422 | 14.72251 | 118745.031 | 37.73 |
| ^1B3u | 3 | 0.5727156 | 15.58439 | 125696.554 | 18.62 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3794600 | 10.32563 | 83281.848 | 94.57 |
| ^3B3u | 2 | 0.4287923 | 11.66803 | 94109.040 | 1.63 |
| ^3B3u | 3 | 0.4776697 | 12.99805 | 104836.380 | 0.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4179074 | 11.37184 | 91720.076 | 44.89 |
| ^1B2u | 2 | 0.5410422 | 14.72251 | 118745.034 | 37.73 |
| ^1B2u | 3 | 0.5727156 | 15.58439 | 125696.552 | 18.62 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3794600 | 10.32563 | 83281.850 | 94.57 |
| ^3B2u | 2 | 0.4287924 | 11.66804 | 94109.059 | 1.63 |
| ^3B2u | 3 | 0.4916074 | 13.37732 | 107895.360 | 20.12 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4361939 | 11.86944 | 95733.503 | 0.00 |
| ^1B1g | 2 | 0.5139588 | 13.98553 | 112800.915 | 0.05 |
| ^1B1g | 3 | 0.5252482 | 14.29273 | 115278.659 | 2.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3682812 | 10.02144 | 80828.384 | 0.11 |
| ^3B1g | 2 | 0.4279216 | 11.64434 | 93917.931 | 0.40 |
| ^3B1g | 3 | 0.5397981 | 14.68865 | 118471.998 | 4.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2389370 | 6.50181 | 52440.599 | 96.10 |
| ^1B1u | 2 | 0.3985762 | 10.84581 | 87477.360 | 96.31 |
| ^1B1u | 3 | 0.6803384 | 18.51295 | 149317.019 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0991564 | 2.69818 | 21762.307 | 99.50 |
| ^3B1u | 2 | 0.1645748 | 4.47831 | 36120.004 | 99.43 |
| ^3B1u | 3 | 0.4507614 | 12.26584 | 98930.697 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2305807 | 6.27442 | 50606.618 | 94.36 |
| ^1B2g | 2 | 0.5129010 | 13.95675 | 112568.753 | 95.66 |
| ^1B2g | 3 | 0.6749903 | 18.36742 | 148143.254 | 47.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1841247 | 5.01029 | 40410.710 | 98.82 |
| ^3B2g | 2 | 0.4590216 | 12.49061 | 100743.598 | 99.09 |
| ^3B2g | 3 | 0.6674022 | 18.16094 | 146477.847 | 50.48 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2305807 | 6.27442 | 50606.618 | 94.36 |
| ^1B3g | 2 | 0.5129010 | 13.95675 | 112568.753 | 95.66 |
| ^1B3g | 3 | 0.6749903 | 18.36742 | 148143.254 | 47.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1841247 | 5.01029 | 40410.710 | 98.82 |
| ^3B3g | 2 | 0.4590216 | 12.49061 | 100743.598 | 99.09 |
| ^3B3g | 3 | 0.6674022 | 18.16094 | 146477.847 | 50.48 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2178156 | 5.92706 | 47805.000 | 97.52 |
| ^1Au | 2 | 0.2389370 | 6.50181 | 52440.615 | 96.10 |
| ^1Au | 3 | 0.9707224 | 26.41470 | 213048.932 | 0.58 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1645745 | 4.47830 | 36119.930 | 99.43 |
| ^3Au | 2 | 0.2016529 | 5.48725 | 44257.693 | 99.03 |
| ^3Au | 3 | 0.7400618 | 20.13811 | 162424.800 | 1.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7628670754
2 ^1Ag -108.6962007008
3 ^1Ag -108.6184359706
1 ^3Ag -108.7641134413
2 ^3Ag -108.5685990659
3 ^3Ag -108.5633107308
1 ^1B3u -108.7144872637
2 ^1B3u -108.5913525047
3 ^1B3u -108.5596790331
1 ^3B3u -108.7529346571
2 ^3B3u -108.7036023393
3 ^3B3u -108.6547249832
1 ^1B2u -108.7144872626
2 ^1B2u -108.5913524895
3 ^1B2u -108.5596790425
1 ^3B2u -108.7529346502
2 ^3B2u -108.7036022520
3 ^3B2u -108.6407872454
1 ^1B1g -108.6962007436
2 ^1B1g -108.6184358923
3 ^1B1g -108.6071464570
1 ^3B1g -108.7641134627
2 ^3B1g -108.7044730991
3 ^3B1g -108.5925965367
1 ^1B1u -108.8934577289
2 ^1B1u -108.7338184988
3 ^1B1u -108.4520562770
1 ^3B1u -109.0332383143
2 ^3B1u -108.9678198326
3 ^3B1u -108.6816332556
1 ^1B2g -108.9018139596
2 ^1B2g -108.6194936974
3 ^1B2g -108.4574043444
1 ^3B2g -108.9482699370
2 ^3B2g -108.6733730705
3 ^3B2g -108.4649924980
1 ^1B3g -108.9018139596
2 ^1B3g -108.6194936974
3 ^1B3g -108.4574043444
1 ^3B3g -108.9482699370
2 ^3B3g -108.6733730705
3 ^3B3g -108.4649924980
1 ^1Au -108.9145790710
2 ^1Au -108.8934576555
3 ^1Au -108.1616723105
1 ^3Au -108.9678201673
2 ^3Au -108.9307417906
3 ^3Au -108.3923328336
Total SCF energy: -108.7384464536
Total RSTAR energy: -109.1323946807
Total CC3 energy: -109.1617185503
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3135497 | 8.53212 | 68816.203 | 0.41 |
| ^1Ag | 2 | 0.3875911 | 10.54689 | 85066.407 | 0.00 |
| ^1Ag | 3 | 0.4480083 | 12.19093 | 98326.459 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3159026 | 8.59615 | 69332.596 | 0.11 |
| ^3Ag | 2 | 0.4929122 | 13.41282 | 108181.730 | 2.40 |
| ^3Ag | 3 | 0.4935051 | 13.42896 | 108311.845 | 2.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3635759 | 9.89340 | 79795.692 | 21.61 |
| ^1B3u | 2 | 0.4367979 | 11.88588 | 95866.064 | 0.03 |
| ^1B3u | 3 | 0.4787752 | 13.02814 | 105079.002 | 10.63 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3494903 | 9.51011 | 76704.254 | 23.02 |
| ^3B3u | 2 | 0.3614290 | 9.83498 | 79324.501 | 63.43 |
| ^3B3u | 3 | 0.4027781 | 10.96015 | 88399.570 | 0.15 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3635759 | 9.89340 | 79795.692 | 21.61 |
| ^1B2u | 2 | 0.4367979 | 11.88588 | 95866.064 | 0.03 |
| ^1B2u | 3 | 0.4787752 | 13.02813 | 105079.001 | 10.63 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3494923 | 9.51017 | 76704.696 | 22.96 |
| ^3B2u | 2 | 0.3614366 | 9.83519 | 79326.158 | 63.46 |
| ^3B2u | 3 | 0.4218024 | 11.47783 | 92574.934 | 69.57 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3875901 | 10.54686 | 85066.195 | 0.00 |
| ^1B1g | 2 | 0.4480098 | 12.19097 | 98326.783 | 0.04 |
| ^1B1g | 3 | 0.4666530 | 12.69827 | 102418.488 | 0.95 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3159043 | 8.59619 | 69332.975 | 0.11 |
| ^3B1g | 2 | 0.3676360 | 10.00388 | 80686.773 | 0.30 |
| ^3B1g | 3 | 0.4618012 | 12.56625 | 101353.648 | 0.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2215700 | 6.02923 | 48628.989 | 96.33 |
| ^1B1u | 2 | 0.3389602 | 9.22358 | 74393.171 | 96.74 |
| ^1B1u | 3 | 0.6175061 | 16.80320 | 135526.925 | 91.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1015619 | 2.76364 | 22290.271 | 99.48 |
| ^3B1u | 2 | 0.1581166 | 4.30257 | 34702.583 | 99.45 |
| ^3B1u | 3 | 0.4438771 | 12.07851 | 97419.772 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2231609 | 6.07252 | 48978.155 | 93.71 |
| ^1B2g | 2 | 0.4942496 | 13.44922 | 108475.251 | 94.31 |
| ^1B2g | 3 | 0.6110817 | 16.62838 | 134116.924 | 33.73 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1787182 | 4.86317 | 39224.107 | 98.72 |
| ^3B2g | 2 | 0.4458759 | 12.13290 | 97858.439 | 98.91 |
| ^3B2g | 3 | 0.5846171 | 15.90824 | 128308.614 | 14.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2231609 | 6.07252 | 48978.155 | 93.71 |
| ^1B3g | 2 | 0.4942496 | 13.44922 | 108475.251 | 94.31 |
| ^1B3g | 3 | 0.6110817 | 16.62838 | 134116.924 | 33.73 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1787182 | 4.86317 | 39224.107 | 98.72 |
| ^3B3g | 2 | 0.4458759 | 12.13290 | 97858.439 | 98.91 |
| ^3B3g | 3 | 0.5846171 | 15.90824 | 128308.614 | 14.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2028271 | 5.51921 | 44515.398 | 97.90 |
| ^1Au | 2 | 0.2215723 | 6.02929 | 48629.489 | 96.33 |
| ^1Au | 3 | 0.8197655 | 22.30695 | 179917.732 | 0.83 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1581149 | 4.30253 | 34702.217 | 99.45 |
| ^3Au | 2 | 0.1887476 | 5.13608 | 41425.311 | 98.98 |
| ^3Au | 3 | 0.6495789 | 17.67594 | 142566.091 | 1.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8481688548
2 ^1Ag -108.7741274791
3 ^1Ag -108.7137102343
1 ^3Ag -108.8458159956
2 ^3Ag -108.6688063154
3 ^3Ag -108.6682134679
1 ^1B3u -108.7981426235
2 ^1B3u -108.7249206193
3 ^1B3u -108.6829433826
1 ^3B3u -108.8122282519
2 ^3B3u -108.8002895267
3 ^3B3u -108.7589404675
1 ^1B2u -108.7981426235
2 ^1B2u -108.7249206193
3 ^1B2u -108.6829433877
1 ^3B2u -108.8122262353
2 ^3B2u -108.8002819767
3 ^3B2u -108.7399161131
1 ^1B1g -108.7741284441
2 ^1B1g -108.7137087585
3 ^1B1g -108.6950655795
1 ^3B1g -108.8458142702
2 ^3B1g -108.7940825593
3 ^3B1g -108.6999173455
1 ^1B1u -108.9401485693
2 ^1B1u -108.8227583204
3 ^1B1u -108.5442124389
1 ^3B1u -109.0601566038
2 ^3B1u -109.0036019452
3 ^3B1u -108.7178414044
1 ^1B2g -108.9385576527
2 ^1B2g -108.6674689334
3 ^1B2g -108.5506368773
1 ^3B2g -108.9830003682
2 ^3B2g -108.7158426886
3 ^3B2g -108.5771014836
1 ^1B3g -108.9385576527
2 ^1B3g -108.6674689334
3 ^1B3g -108.5506368773
1 ^3B3g -108.9830003682
2 ^3B3g -108.7158426886
3 ^3B3g -108.5771014836
1 ^1Au -108.9588914721
2 ^1Au -108.9401462949
3 ^1Au -108.3419530400
1 ^3Au -109.0036036131
2 ^3Au -108.9729709419
3 ^3Au -108.5121396372
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1445.467 284.037
Date and time (Linux) : Wed Oct 9 09:16:39 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 minutes 6 seconds
Total wall time used in DALTON: 4 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 09:16:39 2019
Host name : nazare020.cluster
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