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BSE-PES/Data/diatomics/F2/DZ/f2_f2-11.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 09:36:53 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.55000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.218657 0.000000 1.000000 0.000000
IC 3.218657 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 157015.48 MHz ( 5.237473 cm-1)
@ Nuclear repulsion energy : 73.636363636364 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.697100 -2.324710 -0.502269
Huckel EHT eigenvalues for symmetry : 2
-1.035475
Huckel EHT eigenvalues for symmetry : 3
-1.035475
Huckel EHT eigenvalues for symmetry : 5
-26.497319 -1.208242 -0.140761
Huckel EHT eigenvalues for symmetry : 6
-0.424525
Huckel EHT eigenvalues for symmetry : 7
-0.424525
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:36:53 2019
Host name : nazare079.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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -191.898475340 7.56D+00 -1.92D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.912606
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -193.648928794 1.94D+00 -1.75D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.899051
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -193.806701117 7.72D-01 -1.58D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.920864
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -193.825826252 8.34D-02 -1.91D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.914868
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -193.826359185 1.42D-02 -5.33D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915000
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -193.826370234 8.71D-04 -1.10D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.914935
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -193.826370274 1.64D-04 -3.96D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.914939
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -193.826370275 7.95D-06 -8.20D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.914938
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -193.826370275 5.53D-07 -3.30D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -193.826370274606 5.53D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.71646244 -3.17150291 -1.21964654 1.05743754 1.48107648
3.03158677 5.00915409 7.54953623
2 B3u -1.69557403 0.98467574 4.06129937
3 B2u -1.69557403 0.98467574 4.06129937
4 B1g 3.03158677
5 B1u -26.62906293 -1.19855929 0.85666390 2.76173870 3.56085183
4.68801702 8.95782097 10.33880750
6 B2g -0.11502287 1.59474994 6.38712621
7 B3g -0.11502287 1.59474994 6.38712621
8 Au 4.68801702
E(LUMO) : 0.85666390 au (symmetry 5)
- E(HOMO) : -0.11502287 au (symmetry 7)
------------------------------------------
gap : 0.97168678 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -193.826370274606
@ Nuclear repulsion: 73.636363636364
@ Electronic energy: -267.462733910970
@ Final gradient norm: 0.000000552620
Date and time (Linux) : Wed Oct 9 09:36:53 2019
Host name : nazare079.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 F :s 0.7029 -0.0963 0.0422 -0.0894 0.3246 0.0000 -0.4635
2 F :s 0.0029 0.5708 0.3427 -0.3264 1.4187 0.0000 -0.9100
3 F :s 0.0011 -0.2175 0.1390 -0.0142 -1.8116 -0.0000 0.9184
4 F :pz -0.0107 -0.4974 0.6872 0.4102 0.4358 0.0000 0.0831
5 F :pz 0.0059 0.2247 -0.1957 -1.5118 -0.1716 0.0000 -0.7842
6 F :dxx -0.0020 -0.0156 0.0140 0.0023 0.0897 -0.3020 -0.3542
7 F :dyy -0.0020 -0.0156 0.0140 0.0023 0.0897 0.3020 -0.3542
8 F :dzz 0.0017 0.0421 -0.0400 -0.0117 0.1480 -0.0000 0.4574
Orbital 8
1 F :s 0.8577
2 F :s 4.1273
3 F :s -1.8063
4 F :pz 0.1467
5 F :pz 0.0603
6 F :dxx -0.4737
7 F :dyy -0.4737
8 F :dzz -0.9516
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7435 -0.6537 0.5457
2 F :px -0.2338 0.9067 -0.3712
3 F :dxz -0.0553 0.0642 0.6490
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7435 -0.6537 0.5457
2 F :py -0.2338 0.9067 -0.3712
3 F :dyz -0.0553 0.0642 0.6490
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6040
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7166 -0.0093 -0.0750 -0.5392 -0.3184 -0.0000 0.6393
2 F :s 0.0283 0.5868 0.1098 -1.8714 -1.5619 -0.0000 3.7080
3 F :s -0.0119 0.3085 7.8646 11.5923 8.1924 0.0000 4.6609
4 F :pz -0.0183 0.3925 0.1359 -0.9309 0.2994 -0.0000 -1.2780
5 F :pz 0.0077 -0.1336 -3.2890 -2.6427 -2.4547 -0.0000 -1.2847
6 F :dxx -0.0016 0.0073 -0.0240 -0.0149 -0.2238 -0.4457 -0.7781
7 F :dyy -0.0016 0.0073 -0.0240 -0.0149 -0.2238 0.4457 -0.7781
8 F :dzz 0.0014 -0.0127 -0.0102 -0.1506 0.2573 0.0000 -0.2685
Orbital 8
1 F :s -1.6121
2 F :s -4.4881
3 F :s 7.4803
4 F :pz 3.0184
5 F :pz -2.6806
6 F :dxx -0.1096
7 F :dyy -0.1096
8 F :dzz -0.8853
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7859 -0.9684 1.4577
2 F :px 0.5126 2.0302 -0.1544
3 F :dxz 0.0273 -0.1289 -1.4407
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7859 -0.9684 1.4577
2 F :py 0.5126 2.0302 -0.1544
3 F :dyz 0.0273 -0.1289 -1.4407
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.8914
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 09:36:53 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -194.1521404779661566
Iter. 1: Coupled cluster CC2 energy : -194.1520589803563155
Iter. 2: Coupled cluster CC2 energy : -194.1530498474936337
Iter. 3: Coupled cluster CC2 energy : -194.1531420820845710
Iter. 4: Coupled cluster CC2 energy : -194.1531383862366340
Iter. 5: Coupled cluster CC2 energy : -194.1531384882772500
Iter. 6: Coupled cluster CC2 energy : -194.1531385047848630
Iter. 7: Coupled cluster CC2 energy : -194.1531384984316162
CC2 energy converged to within 0.10D-07 is -194.153138498432
Final 2-norm of the CC vector function: 4.80718231D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -193.8263702746
Total MP2 energy: -194.1521404780
Total CC2 energy: -194.1531384984
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2073422924 32.8534549915
2 1.3942736835 37.9401168958
3 1.6068916000 43.7257447110
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.945796206030565
@@ 1 2 -192.758864814924067
@@ 1 3 -192.546246898445304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2642 %
Double Excitation Contribution : 0.7358 %
||T1||/||T2|| : 11.6147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.703897 |
| 7 7 | 1 1 | 34 | | -0.703897 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | 0.003793 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | 0.005189 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | -0.003793 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | -0.005189 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | -0.005145 |
| 6 2 6 2 | 2 1 1 1 | 33 16 | 544 | -0.004944 |
| 7 2 7 2 | 2 1 1 1 | 35 16 | 611 | 0.004394 |
| 6 3 6 3 | 2 1 1 1 | 33 18 | 546 | -0.004394 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | 0.005145 |
| 7 3 7 3 | 2 1 1 1 | 35 18 | 613 | 0.004944 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.007131 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.007129 |
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | -0.013434 |
| 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.008045 |
| 7 6 7 6 | 2 1 1 1 | 35 32 | 627 | 0.005076 |
| 7 6 7 6 | 1 2 1 1 | 34 33 | 594 | -0.005076 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | 0.013434 |
| 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | 0.008045 |
| 6 2 5 1 | 1 1 2 3 | 15 5 | 740 | 0.004366 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | 0.008346 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | 0.005908 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | 0.004512 |
| 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | 0.003757 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | -0.008543 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | -0.005083 |
| 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | 0.005237 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | 0.008631 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | 0.005019 |
| 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | -0.005164 |
| 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | -0.005073 |
| 6 6 5 5 | 2 1 2 2 | 16 15 | 765 | -0.003445 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | 0.003542 |
| 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | 0.004587 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | -0.006205 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | 0.010262 |
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.003446 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.003432 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | -0.005776 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | -0.006593 |
| 5 5 6 6 | 3 3 1 1 | 19 19 | 820 | 0.004179 |
| 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | 0.006191 |
| 7 3 5 1 | 1 1 2 3 | 15 5 | 1016 | -0.004366 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | -0.008346 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | -0.005907 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | -0.004512 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | -0.008631 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | -0.005019 |
| 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | 0.005164 |
| 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | -0.003757 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | -0.008543 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | -0.005083 |
| 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | 0.005237 |
| 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | 0.005073 |
| 7 7 5 5 | 2 1 2 2 | 16 15 | 1041 | 0.003445 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | -0.010262 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | -0.003541 |
| 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | -0.004587 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | -0.006205 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.003445 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.003432 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | 0.005776 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | -0.006593 |
| 5 5 7 7 | 3 3 1 1 | 20 20 | 1116 | -0.004179 |
| 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | 0.006191 |
| 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | -0.004612 |
| 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | -0.004960 |
| 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | 0.004612 |
| 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | 0.004960 |
| 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | -0.005745 |
| 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | 0.005745 |
| 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | -0.007607 |
| 6 5 2 1 | 1 5 1 2 | 19 11 | 1455 | 0.003699 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.006061 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.007197 |
| 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | 0.007607 |
| 7 5 3 1 | 1 5 1 2 | 21 11 | 1494 | -0.003699 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.006061 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | 0.007197 |
| 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | 0.005210 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.004868 |
| 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004201 |
| 2 5 6 1 | 1 3 1 3 | 33 15 | 1816 | -0.003591 |
| 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | -0.005210 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.004868 |
| 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004201 |
| 3 5 7 1 | 1 3 1 3 | 35 15 | 1883 | 0.003591 |
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | -0.014352 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | 0.010519 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | 1820 | 0.007804 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | 0.007489 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.012162 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | 0.014443 |
| 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | 0.014352 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | -0.010520 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.012162 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | -0.014443 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | 1889 | -0.007804 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | -0.007489 |
| 2 1 6 5 | 1 1 1 2 | 33 28 | 1829 | 0.003888 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | -0.007901 |
| 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | 0.005343 |
| 3 1 7 5 | 1 1 1 2 | 35 28 | 1896 | -0.003888 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | 0.007901 |
| 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | -0.005343 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.008636 |
| 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | -0.012137 |
| 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | 0.005699 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | -0.008219 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | 0.008219 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.008635 |
| 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | 0.012137 |
| 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | -0.005699 |
| 5 6 2 1 | 4 1 1 3 | 10 5 | 1989 | -0.003472 |
| 8 6 3 1 | 1 1 1 3 | 13 5 | 2022 | 0.003519 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | 0.006474 |
| 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | -0.004054 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | 0.003921 |
| 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | 0.006857 |
| 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | 0.004308 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.004987 |
| 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | -0.006250 |
| 8 7 2 1 | 1 1 1 3 | 7 5 | 2241 | -0.003519 |
| 5 7 3 1 | 4 1 1 3 | 11 5 | 2275 | -0.003472 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | -0.006474 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | -0.003921 |
| 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | -0.006857 |
| 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | -0.004054 |
| 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | -0.004308 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.004986 |
| 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | -0.006250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.003431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6202 %
Double Excitation Contribution : 1.3798 %
||T1||/||T2|| : 8.4542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.213546 |
| 5 5 | 1 2 | 26 | | 0.417647 |
| 6 6 | 1 1 | 32 | | 0.605901 |
| 7 7 | 1 1 | 34 | | 0.605901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | 0.005138 |
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | 0.007890 |
| 2 1 2 1 | 1 1 1 3 | 16 11 | 131 | -0.006556 |
| 3 1 3 1 | 1 1 1 3 | 18 11 | 164 | -0.006556 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.016668 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.015007 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | -0.007830 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | -0.007830 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | 169 | 0.004805 |
| 5 2 5 2 | 1 1 2 1 | 26 16 | 341 | -0.011058 |
| 6 2 6 2 | 2 1 1 1 | 33 16 | 544 | -0.005175 |
| 5 3 5 3 | 1 1 2 1 | 26 18 | 343 | -0.011058 |
| 7 3 7 3 | 2 1 1 1 | 35 18 | 613 | -0.005175 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.015445 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | 377 | -0.005896 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.017246 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.017246 |
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | -0.012861 |
| 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.007034 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | -0.020491 |
| 7 6 7 6 | 2 1 1 1 | 35 32 | 627 | -0.005526 |
| 7 6 7 6 | 1 2 1 1 | 34 33 | 594 | -0.005526 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.012861 |
| 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | -0.007034 |
| 6 2 5 1 | 1 1 2 3 | 15 5 | 740 | 0.006674 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | 0.010111 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | 0.009896 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | 0.010692 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | -0.010194 |
| 5 1 6 2 | 1 1 1 1 | 17 7 | 773 | 0.007441 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | -0.011943 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | 0.010194 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | 0.011943 |
| 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | -0.005202 |
| 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | 0.006035 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | -0.007853 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | 0.007853 |
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.009647 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.006847 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | -0.010113 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | -0.013064 |
| 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | 0.005576 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | 900 | 0.013064 |
| 8 5 7 6 | 1 3 1 1 | 23 19 | 902 | -0.005576 |
| 7 3 5 1 | 1 1 2 3 | 15 5 | 1016 | 0.006674 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | 0.010111 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | 0.009896 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | 0.010692 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | 0.010194 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | 0.011943 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.010194 |
| 5 1 7 3 | 1 1 1 1 | 18 8 | 1067 | 0.007441 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | 0.011943 |
| 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | -0.005202 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | 0.007853 |
| 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | 0.006035 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | 0.007853 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | 1076 | 0.013064 |
| 5 8 7 6 | 3 1 1 1 | 20 17 | 1113 | -0.005576 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.009649 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.006847 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | -0.010113 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | 0.013064 |
| 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | -0.005576 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.008429 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.007633 |
| 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | -0.007285 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.007858 |
| 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | -0.007285 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | -0.007858 |
| 1 5 5 1 | 1 1 2 3 | 28 13 | 1664 | 0.007194 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | 1692 | 0.013376 |
| 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | 0.006307 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.007966 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | 1847 | 0.013119 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.006142 |
| 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | 0.006307 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.007966 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | 1916 | 0.013119 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | 0.006142 |
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | -0.013980 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | 1502 | -0.022275 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | 0.010906 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | 1820 | 0.011829 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | 0.007815 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.009921 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | 0.006572 |
| 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.013980 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | 0.010906 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.009921 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | 0.006572 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | 1889 | 0.011829 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | 0.007815 |
| 1 1 5 5 | 1 1 2 2 | 28 28 | 1679 | 0.005059 |
| 1 1 5 5 | 2 1 2 2 | 29 28 | 1707 | 0.006401 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | -0.012241 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.012241 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.007194 |
| 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | -0.014233 |
| 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | 0.005150 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.006114 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | -0.012238 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.012238 |
| 3 2 7 6 | 2 2 1 1 | 36 34 | 1937 | 0.008274 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.007194 |
| 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.014233 |
| 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.005150 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | 0.007513 |
| 1 5 6 2 | 2 1 1 1 | 19 7 | 2117 | 0.004755 |
| 1 5 6 2 | 3 1 1 1 | 20 7 | 2136 | -0.004712 |
| 4 5 7 2 | 1 1 1 1 | 23 7 | 2199 | 0.004712 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.004924 |
| 1 1 6 6 | 3 1 1 1 | 20 18 | 2147 | -0.005025 |
| 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | -0.007028 |
| 4 1 7 6 | 1 1 1 1 | 23 18 | 2210 | 0.005025 |
| 4 1 7 6 | 1 2 1 1 | 23 19 | 2211 | 0.007028 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | 0.007513 |
| 4 5 6 3 | 1 1 1 1 | 18 8 | 2376 | 0.004712 |
| 1 5 7 3 | 2 1 1 1 | 20 8 | 2413 | 0.004755 |
| 1 5 7 3 | 3 1 1 1 | 21 8 | 2433 | 0.004712 |
| 1 4 7 6 | 1 1 1 1 | 19 18 | 2404 | 0.005025 |
| 1 4 7 6 | 2 1 1 1 | 20 18 | 2423 | 0.007028 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.004924 |
| 1 1 7 7 | 3 1 1 1 | 21 19 | 2444 | 0.005025 |
| 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | 0.007028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.004699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9646 %
Double Excitation Contribution : 3.0354 %
||T1||/||T2|| : 5.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.869690 |
| 6 6 | 1 1 | 32 | | 0.277197 |
| 7 7 | 1 1 | 34 | | 0.277197 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | -0.036068 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.060185 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.060185 |
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.049414 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.049415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034845
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0955634903 29.8117990618
2 1.1541412870 31.4057819944
3 1.4837564920 40.3750679765
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.057575008099946
@@ 1 2 -192.998997211384392
@@ 1 3 -192.669382006480134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7877 %
Double Excitation Contribution (+/-): 0.0880 % / 0.1243 %
||T1||/||T2|| : 21.6812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.689885 |
| 7 7 | 1 1 | 34 | | 0.689885 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.002696 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | 0.002858 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.002696 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | 0.002858 |
| 5 2 5 2 | 1 1 2 1 | 26 16 | (+) 341 | 0.002034 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.006422 |
| 6 2 6 2 | 2 1 1 1 | 33 16 | (-) 544 | 0.002725 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002964 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.003232 |
| 7 2 7 2 | 2 1 1 1 | 35 16 | (-) 611 | 0.002255 |
| 5 3 5 3 | 1 1 2 1 | 26 18 | (+) 343 | 0.002034 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.003232 |
| 6 3 6 3 | 2 1 1 1 | 33 18 | (-) 546 | 0.002255 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.006422 |
| 7 3 7 3 | 2 1 1 1 | 35 18 | (-) 613 | 0.002725 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002964 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | 0.004485 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.002577 |
| 6 5 6 5 | 1 4 1 2 | 32 29 | (+) 525 | 0.001911 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | 0.004485 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.002577 |
| 7 5 7 5 | 1 4 1 2 | 34 29 | (+) 590 | -0.001911 |
| 6 6 6 6 | 2 1 1 1 | 33 32 | (-) 560 | 0.002582 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.008643 |
| 7 6 7 6 | 2 1 1 1 | 35 32 | (+) 627 | -0.002644 |
| 7 6 7 6 | 2 1 1 1 | 35 32 | (-) 627 | 0.002446 |
| 7 6 7 6 | 1 2 1 1 | 34 33 | (+) 594 | -0.002644 |
| 7 6 7 6 | 1 2 1 1 | 34 33 | (-) 594 | -0.002446 |
| 7 6 7 6 | 2 2 1 1 | 35 33 | (+) 628 | 0.001904 |
| 7 7 7 7 | 2 1 1 1 | 35 34 | (-) 629 | 0.002582 |
| 6 2 5 1 | 1 1 2 3 | 15 5 | (-) 740 | -0.001880 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003623 |
| 5 2 6 1 | 3 2 1 2 | 19 4 | (+) 805 | 0.001981 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.002675 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.003232 |
| 5 2 6 1 | 3 2 1 3 | 19 6 | (+) 807 | -0.002161 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | -0.004223 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (+) 744 | -0.002586 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.003632 |
| 5 1 6 2 | 3 3 1 1 | 19 9 | (-) 810 | -0.002357 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (+) 747 | 0.002586 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.003632 |
| 5 4 6 3 | 3 1 1 1 | 19 12 | (-) 813 | 0.002357 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | 0.002052 |
| 5 6 6 5 | 3 1 1 2 | 19 15 | (-) 816 | -0.003274 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004424 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (+) 898 | 0.001911 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004424 |
| 8 5 7 6 | 1 4 1 1 | 23 20 | (+) 903 | -0.002991 |
| 7 3 5 1 | 1 1 2 3 | 15 5 | (-) 1016 | -0.001880 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003623 |
| 5 3 7 1 | 3 2 1 2 | 20 4 | (+) 1100 | 0.001981 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.002675 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.003232 |
| 5 3 7 1 | 3 2 1 3 | 20 6 | (+) 1102 | -0.002161 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (+) 1018 | 0.002586 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.003632 |
| 5 4 7 2 | 3 1 1 1 | 20 7 | (-) 1103 | 0.002357 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | -0.004223 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (+) 1021 | 0.002586 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.003632 |
| 5 1 7 3 | 3 3 1 1 | 20 10 | (-) 1106 | 0.002357 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (+) 1057 | 0.001911 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004424 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | 0.002052 |
| 5 7 7 5 | 3 1 1 2 | 20 15 | (-) 1111 | -0.003274 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004424 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | -0.002874 |
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002744 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | -0.002874 |
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002744 |
| 6 5 2 1 | 1 3 1 2 | 19 9 | (+) 1453 | -0.002215 |
| 6 5 2 1 | 1 3 1 2 | 19 9 | (-) 1453 | 0.003519 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.002716 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.003271 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.003478 |
| 6 5 2 1 | 1 3 1 3 | 19 15 | (+) 1459 | 0.002377 |
| 7 5 3 1 | 1 3 1 2 | 21 9 | (+) 1492 | -0.002215 |
| 7 5 3 1 | 1 3 1 2 | 21 9 | (-) 1492 | 0.003519 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.002716 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.003271 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.003478 |
| 7 5 3 1 | 1 3 1 3 | 21 15 | (+) 1498 | 0.002377 |
| 2 5 6 1 | 1 3 1 2 | 33 9 | (-) 1810 | -0.002209 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003210 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.001989 |
| 2 5 6 1 | 2 2 1 3 | 34 14 | (-) 1848 | 0.001861 |
| 3 5 7 1 | 1 3 1 2 | 35 9 | (-) 1877 | -0.002209 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003210 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.001989 |
| 3 5 7 1 | 2 2 1 3 | 36 14 | (-) 1917 | 0.001861 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.009109 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | 0.004760 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.006156 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.008063 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.005219 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.006713 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | 0.004760 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.005219 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.006713 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.006156 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.008063 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | (+) 1830 | -0.003969 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | (-) 1830 | 0.003381 |
| 2 1 6 5 | 2 2 1 2 | 34 29 | (-) 1863 | -0.002652 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | (+) 1897 | -0.003969 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | (-) 1897 | 0.003381 |
| 3 1 7 5 | 2 2 1 2 | 36 29 | (-) 1932 | -0.002652 |
| 2 2 6 6 | 2 1 1 1 | 34 33 | (-) 1867 | -0.003776 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.002374 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | (+) 1936 | -0.004198 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | (-) 1936 | -0.003436 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | (+) 1902 | -0.004198 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | (-) 1902 | 0.003436 |
| 3 2 7 6 | 2 2 1 1 | 36 34 | (+) 1937 | 0.003808 |
| 3 3 7 7 | 2 1 1 1 | 36 35 | (-) 1938 | -0.003776 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002978 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.001862 |
| 1 6 6 1 | 3 1 1 3 | 20 5 | (-) 2134 | -0.003046 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.001862 |
| 4 6 7 1 | 1 1 1 3 | 23 5 | (-) 2197 | 0.003046 |
| 4 1 7 6 | 1 3 1 1 | 23 20 | (+) 2212 | -0.002506 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002978 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.001862 |
| 4 7 6 1 | 1 1 1 3 | 18 5 | (-) 2373 | 0.003046 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.001862 |
| 1 7 7 1 | 3 1 1 3 | 21 5 | (-) 2430 | 0.003046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199788
Printed all double excitations greater than 0.001843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7356 %
Double Excitation Contribution (+/-): 0.0849 % / 0.1794 %
||T1||/||T2|| : 19.4237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.704094 |
| 7 7 | 1 1 | 34 | | -0.704094 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.010398 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.011030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.010283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2326 %
Double Excitation Contribution (+/-): 0.2286 % / 0.5389 %
||T1||/||T2|| : 11.3714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.352597 |
| 5 5 | 1 2 | 26 | | 0.906229 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.020135 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.028128 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.020135 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.028128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017520
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5495119035 14.9529795328
2 1.6534845833 44.9936042827
3 2.1642550755 58.8923763878
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.603626594980597
@@ 2 2 -192.499653915084764
@@ 2 3 -191.988883422931337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0868 %
Double Excitation Contribution : 1.9132 %
||T1||/||T2|| : 7.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.989483 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.043667 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.028810 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.064906 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0363 %
Double Excitation Contribution : 1.9637 %
||T1||/||T2|| : 7.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.983736 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.045048 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.045424 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.043867 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033668 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035551 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.033508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2439 %
Double Excitation Contribution : 5.7561 %
||T1||/||T2|| : 4.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.963418 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 1 1 3 | 12 11 | 242 | -0.082500 |
| 6 1 5 1 | 2 1 1 3 | 14 11 | 244 | -0.071768 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.113948 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.089554 |
| 5 1 2 5 | 4 1 1 2 | 10 28 | 1735 | -0.049909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047984
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 5
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 0.5178543295 14.0915331250
2 1.6153074815 43.9547524971
3 2.1423872382 58.2973222646
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.635284168925153
@@ 2 2 -192.537831016901833
@@ 2 3 -192.010751260253443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3822 %
Double Excitation Contribution (+/-): 0.1992 % / 0.4185 %
||T1||/||T2|| : 12.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.994749 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.030298 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025702 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 43.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4165 %
Double Excitation Contribution (+/-): 0.1522 % / 0.4313 %
||T1||/||T2|| : 13.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.984181 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.015755 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.023351 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.016935 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.021548 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016470 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017127 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.016384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3546 %
Double Excitation Contribution (+/-): 0.4390 % / 1.2064 %
||T1||/||T2|| : 7.7314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.937527 |
| 6 5 | 1 2 | 15 | | -0.304519 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 1 1 3 | 12 11 | (-) 242 | 0.038427 |
| 6 1 5 1 | 2 1 1 3 | 14 11 | (+) 244 | -0.030541 |
| 6 1 5 1 | 2 1 1 3 | 14 11 | (-) 244 | 0.034504 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.047942 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.031871 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.036537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025655
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5495119190 14.9529799569
2 1.6534844750 44.9936013331
3 2.1642555710 58.8923898722
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.603626579393932
@@ 3 2 -192.499654023479678
@@ 3 3 -191.988882927387067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0868 %
Double Excitation Contribution : 1.9132 %
||T1||/||T2|| : 7.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.989483 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056952 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.028810 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.064907 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.043667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0364 %
Double Excitation Contribution : 1.9636 %
||T1||/||T2|| : 7.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.983737 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.043868 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.045424 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.045049 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033508 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035550 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2461 %
Double Excitation Contribution : 5.7539 %
||T1||/||T2|| : 4.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.963430 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 3 | 1 13 | 277 | -0.071767 |
| 3 1 1 1 | 1 3 2 3 | 3 13 | 279 | -0.082500 |
| 7 1 1 5 | 2 3 1 2 | 2 30 | 1773 | -0.049907 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.089575 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.113839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194161
Printed all double excitations greater than 0.047974
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
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 0.5178542568 14.0915311474
2 1.6153075275 43.9547537473
3 2.1423856201 58.2972782343
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.635284241600885
@@ 3 2 -192.537830970960101
@@ 3 3 -192.010752878338138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3822 %
Double Excitation Contribution (+/-): 0.1992 % / 0.4185 %
||T1||/||T2|| : 12.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.994749 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028036 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.030298 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 43.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4165 %
Double Excitation Contribution (+/-): 0.1522 % / 0.4313 %
||T1||/||T2|| : 13.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.984182 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | (+) 172 | -0.016935 |
| 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.021548 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.015756 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.023351 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016384 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017127 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3532 %
Double Excitation Contribution (+/-): 0.4389 % / 1.2079 %
||T1||/||T2|| : 7.7281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.937522 |
| 7 5 | 1 2 | 15 | | 0.304517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 3 | 1 13 | (+) 277 | 0.030541 |
| 3 1 1 1 | 1 3 1 3 | 1 13 | (-) 277 | -0.034504 |
| 3 1 1 1 | 1 3 2 3 | 3 13 | (-) 279 | -0.038428 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.036561 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.048072 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.031865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025666
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.421
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1934578549 32.4756402286
2 1.2073422626 32.8534541809
3 1.9434097902 52.8828704777
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.959680643514048
@@ 4 2 -192.945796235816402
@@ 4 3 -192.209728708261053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1940 %
Double Excitation Contribution : 0.8060 %
||T1||/||T2|| : 11.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.703178 |
| 7 6 | 1 1 | 10 | | 0.703178 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | -0.004679 |
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.008289 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005927 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004496 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.008620 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.003752 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.008620 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005054 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005054 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005208 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005208 |
| 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | 0.004679 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.008289 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.003752 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008620 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008620 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | 0.004566 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010233 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010233 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005927 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.004496 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005054 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005054 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005208 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005208 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010233 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | -0.004566 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010233 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006572 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004500 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006572 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006189 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004500 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006572 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006572 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.006189 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006189 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.006189 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.004599 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.004599 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.004941 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.004941 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005727 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.003761 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.005159 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.004941 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.007078 |
| 4 5 1 5 | 1 4 2 2 | 2 29 | 895 | -0.004266 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.004599 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | -0.005078 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.005850 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.004350 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005727 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.006523 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.003761 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.005159 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.011946 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.004941 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004599 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.011946 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005727 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.004350 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.011946 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.011946 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.007078 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005727 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | 0.005078 |
| 8 7 5 7 | 1 1 2 1 | 9 34 | 967 | 0.004266 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.006523 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.005850 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006424 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.003905 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.003905 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006833 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.006833 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006424 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.004289 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.003905 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.006833 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.003905 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.006833 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.004289 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006214 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.006214 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.006214 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.006214 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1632 | 0.003659 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.010599 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.010422 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.006019 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.007132 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.012718 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.003689 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.010422 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007524 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.012718 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.010599 |
| 4 5 5 1 | 1 3 2 3 | 9 15 | 1704 | -0.003659 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.011895 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.012718 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.006019 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.007524 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.012718 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.011895 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.003689 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.007132 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | 0.003863 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007561 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | -0.005150 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005047 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009223 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | 1894 | -0.003854 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | 0.005123 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.010667 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.006534 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009103 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | 0.005123 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.004678 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005047 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.006534 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.010294 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004190 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.004678 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005325 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.010667 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009223 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.010294 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.006534 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009103 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | -0.003863 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007561 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.006534 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004190 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005325 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | 1964 | 0.003854 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | 0.005150 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | -0.005123 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | -0.005123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.003591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1360 %
Double Excitation Contribution : 0.8640 %
||T1||/||T2|| : 10.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.703443 |
| 7 6 | 1 1 | 10 | | 0.703443 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004363 |
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.008341 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005908 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004509 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008538 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.003754 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008625 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005079 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005015 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005234 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005161 |
| 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | 0.004363 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.008341 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.003754 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008625 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008538 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | -0.010140 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | 0.004583 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010256 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.006201 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.005908 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004509 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005015 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005079 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005161 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005234 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.006201 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | 0.004583 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010256 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006589 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.006885 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.005771 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006187 |
| 5 5 7 6 | 6 1 1 1 | 23 17 | 391 | 0.005166 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005771 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006589 |
| 5 5 7 6 | 1 3 1 1 | 18 19 | 432 | -0.004316 |
| 5 5 7 6 | 2 4 1 1 | 19 20 | 456 | 0.008354 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006187 |
| 5 5 7 6 | 3 5 1 1 | 20 21 | 480 | 0.005194 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.003790 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.005185 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.004957 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.007125 |
| 4 5 1 5 | 1 4 2 2 | 2 29 | 895 | -0.004212 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004609 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | -0.005119 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.006036 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.004636 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005742 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.007076 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.003790 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.005185 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.016380 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.004957 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004609 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.010477 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.004636 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.010477 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.016380 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.007125 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005742 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | -0.005119 |
| 8 7 5 7 | 1 1 2 1 | 9 34 | 967 | -0.004212 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | -0.007076 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | -0.006036 |
| 7 6 1 1 | 1 1 3 3 | 5 5 | 1081 | -0.005914 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006471 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.003919 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006853 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.004052 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006471 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.004305 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.004052 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.003919 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006853 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.004305 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.009972 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006245 |
| 1 1 7 6 | 5 1 1 1 | 23 18 | 1398 | 0.005334 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006245 |
| 1 1 7 6 | 2 4 1 1 | 20 21 | 1464 | 0.005320 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.009882 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.010513 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.006057 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.007193 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.012797 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.010513 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007602 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.015889 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009882 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012037 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.015889 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006057 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.007602 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.012797 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.012037 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.007193 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | 0.003888 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007896 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005206 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009009 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | 1894 | -0.003911 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | 0.005117 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.010939 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.006576 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009418 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | 0.006274 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.004864 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005206 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010668 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.010923 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004198 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.004864 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005340 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.010939 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009009 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010923 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.006576 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009418 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.003888 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007896 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010668 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004198 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005340 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | 1964 | -0.003911 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.006274 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.005117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.003718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0059 %
Double Excitation Contribution : 99.9941 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.005255 |
| 7 6 | 1 1 | 10 | | 0.005255 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.999970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1541412870 31.4057819944
2 1.1937908440 32.4847013221
3 1.9434087799 52.8828429877
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.998997211384392
@@ 4 2 -192.959347654442041
@@ 4 3 -192.209729718500682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7356 %
Double Excitation Contribution (+/-): 0.0849 % / 0.1794 %
||T1||/||T2|| : 19.4237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.704094 |
| 7 6 | 1 1 | 10 | | 0.704094 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 15 5 | (-) 107 | 0.002346 |
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004109 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004204 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.002655 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002249 |
| 5 2 7 1 | 2 2 1 2 | 19 4 | (+) 88 | 0.002111 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.003360 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (+) 134 | -0.002136 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003118 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004241 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004494 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003105 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004218 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002496 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002515 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002596 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002603 |
| 3 6 1 5 | 1 1 3 2 | 5 15 | (-) 327 | -0.002346 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004109 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004494 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003105 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004218 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003118 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004241 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.003061 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.003744 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003064 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002405 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005045 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004204 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.002655 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002249 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.003360 |
| 3 5 1 6 | 2 4 2 1 | 4 20 | (+) 441 | 0.002111 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (+) 443 | -0.002136 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002515 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002496 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002603 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002596 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002405 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005045 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003061 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003744 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003064 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.002219 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002952 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003262 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.002219 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003262 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003085 |
| 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | -0.003030 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003085 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004648 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005341 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005341 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004648 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002359 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.002558 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002453 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.003497 |
| 4 5 1 5 | 1 4 2 2 | 2 29 | (-) 895 | 0.002116 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002290 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003330 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | 0.002568 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | 0.002642 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.002079 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005301 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (+) 873 | 0.002229 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002850 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | 0.003163 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002359 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.002558 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.006526 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.006643 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002453 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002290 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.003755 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.006526 |
| 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | 0.002686 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.002079 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005301 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.003755 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.006643 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.003497 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003330 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (+) 943 | -0.002229 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002850 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | 0.002568 |
| 8 7 5 7 | 1 1 2 1 | 9 34 | (-) 967 | 0.002116 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | -0.002686 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | 0.003163 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | 0.002642 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003194 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003355 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003194 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002139 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003355 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002139 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003076 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002797 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003076 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005178 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005127 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.002969 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.003637 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.003508 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004740 |
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002641 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.005127 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002306 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003709 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006290 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005178 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006263 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006290 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.002969 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.002306 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.003709 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004740 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006263 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.003637 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.003508 |
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002641 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004572 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003522 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | (-) 1892 | 0.002510 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002407 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004353 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002942 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005396 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004142 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002542 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.002199 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002407 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003166 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004085 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.004943 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | (-) 1887 | 0.002076 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.002199 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002628 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005396 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004353 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.004943 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004142 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004572 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003522 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003166 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | (-) 1959 | 0.002076 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002628 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002942 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | (-) 1966 | 0.002510 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004085 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.002057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7029 %
Double Excitation Contribution (+/-): 0.0901 % / 0.2070 %
||T1||/||T2|| : 18.3183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.705033 |
| 7 6 | 1 1 | 10 | | -0.705033 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004173 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004397 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002752 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002268 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.003549 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003148 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004277 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004583 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003148 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004277 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002502 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002502 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002579 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002579 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004173 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004583 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.003148 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004277 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.003148 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004277 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.005072 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.003134 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003796 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003101 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | -0.002259 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003101 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004397 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.002752 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002268 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.003549 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002502 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002502 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002579 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002579 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002259 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003101 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003134 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003796 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003101 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.003385 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | -0.004512 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002883 |
| 5 5 7 6 | 6 1 1 1 | 23 17 | (-) 391 | 0.002598 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002883 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | -0.002706 |
| 5 5 7 6 | 2 4 1 1 | 19 20 | (-) 456 | -0.004182 |
| 5 5 7 6 | 3 5 1 1 | 20 21 | (-) 480 | -0.002598 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 596 | 0.002306 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 701 | -0.002369 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 598 | -0.002306 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005032 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005135 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | (-) 631 | 0.002477 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | (-) 633 | -0.002477 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005135 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005032 |
| 7 3 6 3 | 1 2 1 1 | 10 19 | (+) 773 | 0.002369 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002871 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002391 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.002586 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002477 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.003548 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002306 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003371 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | -0.002593 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | -0.002748 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.002298 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.005420 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (+) 873 | -0.002259 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002871 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.003455 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002391 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.002586 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.006804 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.008933 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002477 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.002306 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.003048 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.006804 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002871 |
| 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | -0.002944 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.002298 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005420 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.003048 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.008933 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.003548 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003371 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (+) 943 | -0.002259 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002871 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | 0.002593 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | -0.002944 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | 0.003455 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | 0.002748 |
| 7 6 1 1 | 1 1 3 3 | 5 5 | (-) 1081 | -0.002958 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003238 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003238 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.004938 |
| 1 1 7 6 | 5 1 1 1 | 23 18 | (-) 1398 | 0.002659 |
| 1 1 7 6 | 2 4 1 1 | 20 21 | (-) 1464 | -0.002659 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.004885 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005228 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.003018 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.003706 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.003578 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004830 |
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | -0.002697 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005228 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002355 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003775 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007932 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004885 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006401 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007932 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003018 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002355 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003775 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004830 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.006401 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.003706 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.003578 |
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002697 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004833 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003807 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002538 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.004363 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | -0.003014 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005642 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004399 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | 0.003143 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.002354 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002538 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005274 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004804 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005352 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002354 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | 0.002669 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005642 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004363 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005352 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004399 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004833 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003807 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005274 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002669 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.003014 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004804 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.003143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199703
Printed all double excitations greater than 0.002180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0237 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9763 %
||T1||/||T2|| : 0.0154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.003526 |
| 3 2 | 1 1 | 4 | | 0.003526 |
| 6 7 | 1 1 | 12 | | -0.010241 |
| 7 6 | 1 1 | 10 | | 0.010241 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.999881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003080
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6133044843 16.6888639598
2 0.6788121564 18.4714183934
3 1.5575098910 42.3820000561
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.539834014136858
@@ 5 2 -193.474326342060124
@@ 5 3 -192.595628607382650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9713 %
Double Excitation Contribution : 1.0287 %
||T1||/||T2|| : 9.8087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.703291 |
| 3 7 | 1 1 | 35 | | 0.703291 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.020759 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.032817 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.020759 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.032817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8750 %
Double Excitation Contribution : 1.1250 %
||T1||/||T2|| : 9.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.701779 |
| 3 7 | 1 1 | 35 | | 0.701779 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.025355 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033589 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.025355 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.033589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1816 %
Double Excitation Contribution : 2.8184 %
||T1||/||T2|| : 5.8720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.318182 |
| 5 1 | 1 3 | 13 | | 0.930872 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.058783 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.063328 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.063328 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.039118 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.034292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197161
Printed all double excitations greater than 0.033576
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5443088009 14.8113959106
2 0.5846844037 15.9100719500
3 1.4865687302 40.4515928716
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.608829697516967
@@ 5 2 -193.568454094755879
@@ 5 3 -192.666569768247200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7145 %
Double Excitation Contribution (+/-): 0.0903 % / 0.1952 %
||T1||/||T2|| : 18.6883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703982 |
| 3 7 | 1 1 | 35 | | 0.703982 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012038 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199714
Printed all double excitations greater than 0.010687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6836 %
Double Excitation Contribution (+/-): 0.0895 % / 0.2269 %
||T1||/||T2|| : 17.7502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.705594 |
| 3 7 | 1 1 | 35 | | -0.705594 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.012291 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012312 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.012291 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.012312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2350 %
Double Excitation Contribution (+/-): 0.2647 % / 0.5003 %
||T1||/||T2|| : 11.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.410667 |
| 5 1 | 1 3 | 13 | | 0.894834 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.025171 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.029071 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.025171 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.029071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017492
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7013719490 19.0853015773
2 1.0575239935 28.7766916984
3 1.6224498082 44.1491050911
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.451766549471159
@@ 6 2 -193.095614504932740
@@ 6 3 -192.530688690276776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4206 %
Double Excitation Contribution : 1.5794 %
||T1||/||T2|| : 7.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.989608 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.025349 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.027591 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.057591 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.047865 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.030551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7859 %
Double Excitation Contribution : 1.2141 %
||T1||/||T2|| : 9.0202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.990521 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.031061 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.024230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5696 %
Double Excitation Contribution : 2.4304 %
||T1||/||T2|| : 6.3361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.982402 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 1 3 1 1 | 1 19 | 649 | 0.045950 |
| 5 5 1 6 | 2 6 2 1 | 8 22 | 764 | 0.033244 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.039980 |
| 5 8 1 7 | 6 1 3 1 | 18 23 | 810 | 0.033460 |
| 6 5 1 5 | 1 6 3 1 | 5 25 | 1385 | -0.039901 |
| 5 5 2 5 | 2 5 1 1 | 8 24 | 1365 | 0.033385 |
| 5 5 2 5 | 1 6 1 1 | 7 25 | 1387 | -0.037891 |
| 3 5 6 7 | 2 4 1 1 | 11 21 | 2203 | 0.039290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031179
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6865165332 18.6810651502
2 1.0101598082 27.4878466543
3 1.6068530518 43.7246957602
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.466621965275323
@@ 6 2 -193.142978690234372
@@ 6 3 -192.546285446677530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5242 %
Double Excitation Contribution (+/-): 0.1345 % / 0.3413 %
||T1||/||T2|| : 14.4625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.996311 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.025219 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.020592 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.023939 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.015299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6120 %
Double Excitation Contribution (+/-): 0.1266 % / 0.2614 %
||T1||/||T2|| : 16.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.991008 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.014297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3377 %
Double Excitation Contribution (+/-): 0.1239 % / 0.5385 %
||T1||/||T2|| : 12.2466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.983690 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 6 2 1 | 8 22 | (-) 764 | 0.016430 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.019789 |
| 5 8 1 7 | 6 1 3 1 | 18 23 | (-) 810 | 0.016490 |
| 6 5 1 5 | 1 6 3 1 | 5 25 | (-) 1385 | 0.020336 |
| 5 5 2 5 | 2 5 1 1 | 8 24 | (-) 1365 | -0.016280 |
| 5 5 2 5 | 1 6 1 1 | 7 25 | (-) 1387 | 0.018841 |
| 3 5 6 7 | 2 4 1 1 | 11 21 | (-) 2203 | -0.018966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016277
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no.823
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7013717978 19.0852974635
2 1.0575240758 28.7766939383
3 1.6224496221 44.1491000273
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.451766700647028
@@ 7 2 -193.095614422615057
@@ 7 3 -192.530688876368941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4206 %
Double Excitation Contribution : 1.5794 %
||T1||/||T2|| : 7.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.989608 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.027589 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.025349 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.030551 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.047866 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.057591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7859 %
Double Excitation Contribution : 1.2141 %
||T1||/||T2|| : 9.0202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.990521 |
+-----------------------------------------------------------------------------+
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.024230 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.031060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5699 %
Double Excitation Contribution : 2.4301 %
||T1||/||T2|| : 6.3365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | -0.982402 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 2 1 1 | 1 19 | 649 | -0.045951 |
| 5 5 1 7 | 2 5 2 1 | 8 22 | 764 | -0.033460 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.039977 |
| 5 5 1 7 | 6 6 3 1 | 18 23 | 810 | -0.033244 |
| 7 5 1 5 | 1 6 3 1 | 5 25 | 1684 | 0.037891 |
| 8 5 2 5 | 1 6 1 1 | 7 25 | 1686 | 0.039900 |
| 5 5 3 5 | 1 5 1 1 | 8 24 | 1664 | -0.033386 |
| 8 5 1 6 | 1 2 3 1 | 3 18 | 2156 | -0.039259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031177
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6865165443 18.6810654542
2 1.0101600047 27.4878520003
3 1.6068539859 43.7247211794
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.466621954102607
@@ 7 2 -193.142978493772461
@@ 7 3 -192.546284512538620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5242 %
Double Excitation Contribution (+/-): 0.1345 % / 0.3413 %
||T1||/||T2|| : 14.4625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.996311 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.020592 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.015299 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.023939 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.025219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6120 %
Double Excitation Contribution (+/-): 0.1266 % / 0.2614 %
||T1||/||T2|| : 16.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.991008 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.014296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3377 %
Double Excitation Contribution (+/-): 0.1239 % / 0.5385 %
||T1||/||T2|| : 12.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | 0.983690 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 5 2 1 | 8 22 | (-) 764 | 0.016491 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.019796 |
| 5 5 1 7 | 6 6 3 1 | 18 23 | (-) 810 | 0.016431 |
| 7 5 1 5 | 1 6 3 1 | 5 25 | (-) 1684 | 0.018840 |
| 8 5 2 5 | 1 6 1 1 | 7 25 | (-) 1686 | 0.020335 |
| 5 5 3 5 | 1 5 1 1 | 8 24 | (-) 1664 | -0.016277 |
| 8 5 1 6 | 1 2 3 1 | 3 18 | (-) 2156 | -0.018962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016277
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.890
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6133046779 16.6888692279
2 0.6167542773 16.7827376029
3 2.1441486318 58.3452522234
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.539833820537723
@@ 8 2 -193.536384221124479
@@ 8 3 -192.008989866622045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9713 %
Double Excitation Contribution : 1.0287 %
||T1||/||T2|| : 9.8089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.703292 |
| 3 6 | 1 1 | 10 | | 0.703290 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.028091 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.025482 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.025482 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.028091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9972 %
Double Excitation Contribution : 1.0028 %
||T1||/||T2|| : 9.9357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.703339 |
| 3 6 | 1 1 | 10 | | 0.703350 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.028118 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.023601 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.023601 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0002 %
Double Excitation Contribution : 99.9998 %
||T1||/||T2|| : 0.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.001080 |
| 3 6 | 1 1 | 10 | | 0.001080 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.707069 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.707143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.890
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5846844037 15.9100719500
2 0.6185390021 16.8313024354
3 2.1441481523 58.3452391753
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.568454094755879
@@ 8 2 -193.534599496317867
@@ 8 3 -192.008990346130958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6836 %
Double Excitation Contribution (+/-): 0.0895 % / 0.2269 %
||T1||/||T2|| : 17.7502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705594 |
| 3 6 | 1 1 | 10 | | 0.705594 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012947 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.011655 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.011655 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6608 %
Double Excitation Contribution (+/-): 0.0944 % / 0.2448 %
||T1||/||T2|| : 17.1406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705700 |
| 3 6 | 1 1 | 10 | | -0.705700 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013162 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.012805 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.012805 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0002 %
Double Excitation Contribution (+/-): 99.9998 % / 0.0000 %
||T1||/||T2|| : 0.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.001020 |
| 3 6 | 1 1 | 10 | | 0.001020 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.999999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000291
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -194.1531384984316162
Iter. 1: Coupled cluster CCSD energy : -194.1547129546968051
Iter. 2: Coupled cluster CCSD energy : -194.1579864075672504
Iter. 3: Coupled cluster CCSD energy : -194.1578952000915592
Iter. 4: Coupled cluster CCSD energy : -194.1578858889022570
Iter. 5: Coupled cluster CCSD energy : -194.1578803478288648
Iter. 6: Coupled cluster CCSD energy : -194.1578786572216870
Iter. 7: Coupled cluster CCSD energy : -194.1578786459411958
Iter. 8: Coupled cluster CCSD energy : -194.1578786166572854
Iter. 9: Coupled cluster CCSD energy : -194.1578786150349742
CCSD energy converged to within 0.10D-07 is -194.157878615035
Final 2-norm of the CC vector function: 9.52132391D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -193.8263702746
Total RSTAR energy: -194.1531384984
Total CCSD energy: -194.1578786150
+--------------------------------------------+
! 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: 2617
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 1.2023392684 32.7173157836
2 1.2901866014 35.1077633137
3 1.3821751249 37.6108983678
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.955539346620014
@@ 1 2 -192.867692013616391
@@ 1 3 -192.775703490182678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0777 %
Double Excitation Contribution : 1.9223 %
||T1||/||T2|| : 7.1429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.699551 |
| 7 7 | 1 1 | 34 | | -0.699551 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.069464 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.069464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198068
Printed all double excitations greater than 0.027729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8029 %
Double Excitation Contribution : 98.1971 %
||T1||/||T2|| : 0.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.052670 |
| 6 6 | 1 1 | 32 | | -0.084519 |
| 7 7 | 1 1 | 34 | | -0.084519 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.403712 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.403712 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.780156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.026854
Printed all double excitations greater than 0.198189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4066 %
Double Excitation Contribution : 19.5934 %
||T1||/||T2|| : 2.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.191495 |
| 5 5 | 1 2 | 26 | | 0.443058 |
| 6 6 | 1 1 | 32 | | 0.523816 |
| 7 7 | 1 1 | 34 | | 0.523815 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.256240 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.256252 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.110921 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.110925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.179339
Printed all double excitations greater than 0.088529
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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 1.0921885563 29.7199624355
2 1.1508714364 31.3168048323
3 1.3141778242 35.7605976938
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.065690058725465
@@ 1 2 -193.007007178628669
@@ 1 3 -192.843700790860908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7305 %
Double Excitation Contribution (+/-): 0.1286 % / 0.1409 %
||T1||/||T2|| : 19.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.689679 |
| 7 7 | 1 1 | 34 | | 0.689679 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.018863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199730
Printed all double excitations greater than 0.010383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5554 %
Double Excitation Contribution (+/-): 0.0885 % / 0.3561 %
||T1||/||T2|| : 14.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.703347 |
| 7 7 | 1 1 | 34 | | -0.703347 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.033685 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.016188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199555
Printed all double excitations greater than 0.013336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2503 %
Double Excitation Contribution (+/-): 0.0043 % / 99.7453 %
||T1||/||T2|| : 0.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.014498 |
| 3 3 | 1 1 | 18 | | -0.014498 |
| 6 6 | 1 1 | 32 | | 0.032209 |
| 7 7 | 1 1 | 34 | | -0.032209 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.990758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.010006
Printed all double excitations greater than 0.199750
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.5507210260 14.9858814297
2 1.4461658860 39.3521755544
3 1.4961880072 40.7133467156
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.607157589082760
@@ 2 2 -192.711712729068211
@@ 2 3 -192.661690607786909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7538 %
Double Excitation Contribution : 2.2462 %
||T1||/||T2|| : 6.5969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.987736 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.049732 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.031134 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.071194 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.054897 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.035231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0397 %
Double Excitation Contribution : 99.9603 %
||T1||/||T2|| : 0.0199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.011687 |
| 2 1 | 1 3 | 5 | | 0.009363 |
| 5 6 | 1 1 | 17 | | 0.012213 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.686744 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.689676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.003984
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution : 99.9999 %
||T1||/||T2|| : 0.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.489659 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.489661 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.489662 |
| 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.489659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.5190957178 14.1253130191
2 1.4192601640 38.6200336169
3 1.4392752667 39.1646722658
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.638782897223450
@@ 2 2 -192.738618451018709
@@ 2 3 -192.718603348346420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3564 %
Double Excitation Contribution (+/-): 0.1689 % / 0.4747 %
||T1||/||T2|| : 12.4250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.994536 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.032093 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.022672 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1103 %
Double Excitation Contribution (+/-): 32.2796 % / 67.6100 %
||T1||/||T2|| : 0.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.026488 |
| 2 1 | 1 3 | 5 | | 0.017911 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.607347 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.560234 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.502497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.006643
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0204 %
Double Excitation Contribution (+/-): 28.2034 % / 71.7761 %
||T1||/||T2|| : 0.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.006863 |
| 1 2 | 2 1 | 8 | | 0.003358 |
| 2 1 | 1 3 | 5 | | -0.003737 |
| 5 6 | 1 1 | 17 | | -0.009736 |
| 5 6 | 2 1 | 18 | | -0.005773 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.521609 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.527739 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.633059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.002860
Printed all double excitations greater than 0.199980
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.5507210479 14.9858820265
2 1.4461659150 39.3521763448
3 1.5373247290 41.8327338575
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.607157567149329
@@ 3 2 -192.711712700020342
@@ 3 3 -192.620553885990461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7538 %
Double Excitation Contribution : 2.2462 %
||T1||/||T2|| : 6.5969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.987736 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.054897 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.031134 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.071195 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.049733 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.035231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0397 %
Double Excitation Contribution : 99.9603 %
||T1||/||T2|| : 0.0199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.011688 |
| 3 1 | 1 3 | 5 | | 0.009365 |
| 5 7 | 1 1 | 18 | | 0.012213 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.686752 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.689669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.003984
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.8327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4896 %
Double Excitation Contribution : 99.5104 %
||T1||/||T2|| : 0.0701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.033586 |
| 3 1 | 1 3 | 5 | | 0.044347 |
| 5 7 | 1 1 | 18 | | 0.038961 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.445064 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.716665 |
| 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.449456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.013994
Printed all double excitations greater than 0.199510
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.5190957172 14.1253130032
2 1.4192601620 38.6200335631
3 1.4392752659 39.1646722432
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.638782897809307
@@ 3 2 -192.738618452997287
@@ 3 3 -192.718603349175652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3564 %
Double Excitation Contribution (+/-): 0.1689 % / 0.4747 %
||T1||/||T2|| : 12.4250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.994536 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028120 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.032093 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.022672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1103 %
Double Excitation Contribution (+/-): 32.2796 % / 67.6101 %
||T1||/||T2|| : 0.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.026488 |
| 3 1 | 1 3 | 5 | | -0.017911 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.607417 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.560234 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.502427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.006643
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0204 %
Double Excitation Contribution (+/-): 28.2034 % / 71.7761 %
||T1||/||T2|| : 0.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.006862 |
| 1 3 | 2 1 | 9 | | -0.003358 |
| 3 1 | 1 3 | 5 | | 0.003737 |
| 5 7 | 1 1 | 18 | | 0.009736 |
| 5 7 | 2 1 | 19 | | 0.005773 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.527833 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.521609 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.632964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.002860
Printed all double excitations greater than 0.199980
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1898454824 32.3773425732
2 1.2023386974 32.7173002450
3 1.3785386372 37.5119445058
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.968033132593973
@@ 4 2 -192.955539917651578
@@ 4 3 -192.779339977811588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1247 %
Double Excitation Contribution : 1.8753 %
||T1||/||T2|| : 7.2336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.699245 |
| 7 6 | 1 1 | 10 | | 0.699245 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.047542 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.047542 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.047542 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.047542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9691 %
Double Excitation Contribution : 3.0309 %
||T1||/||T2|| : 5.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.695586 |
| 7 6 | 1 1 | 10 | | 0.695586 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.059780 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.078364 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.059780 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.078364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1369 %
Double Excitation Contribution : 99.8631 %
||T1||/||T2|| : 0.0370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.025701 |
| 7 6 | 1 1 | 10 | | -0.025701 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.861910 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.345243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.007401
Printed all double excitations greater than 0.199863
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1508714364 31.3168048323
2 1.1886327993 32.3443437852
3 1.3141778242 35.7605976938
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.007007178628669
@@ 4 2 -192.969245815775110
@@ 4 3 -192.843700790860908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5554 %
Double Excitation Contribution (+/-): 0.0885 % / 0.3561 %
||T1||/||T2|| : 14.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.703347 |
| 7 6 | 1 1 | 10 | | 0.703347 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.024937 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.024937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199555
Printed all double excitations greater than 0.013336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2998 %
Double Excitation Contribution (+/-): 0.0967 % / 0.6035 %
||T1||/||T2|| : 11.9089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.703494 |
| 7 6 | 1 1 | 10 | | -0.703494 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.039117 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.039117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2503 %
Double Excitation Contribution (+/-): 0.0043 % / 99.7453 %
||T1||/||T2|| : 0.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.014498 |
| 3 2 | 1 1 | 4 | | 0.014498 |
| 6 7 | 1 1 | 12 | | 0.032209 |
| 7 6 | 1 1 | 10 | | 0.032209 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.513728 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.477031 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.513728 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.477031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.010006
Printed all double excitations greater than 0.199750
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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 0.6108848311 16.6230218473
2 0.6750057000 18.3678394477
3 1.5572776550 42.3756805909
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.546993783929338
@@ 5 2 -193.482872914995312
@@ 5 3 -192.600600960068164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6231 %
Double Excitation Contribution : 1.3769 %
||T1||/||T2|| : 8.4633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.702037 |
| 3 7 | 1 1 | 35 | | 0.702037 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.044388 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.044388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5339 %
Double Excitation Contribution : 1.4661 %
||T1||/||T2|| : 8.1980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.700547 |
| 3 7 | 1 1 | 35 | | 0.700547 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.027504 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.043393 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.027504 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.043393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2003 %
Double Excitation Contribution : 3.7997 %
||T1||/||T2|| : 5.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.345561 |
| 5 1 | 1 3 | 13 | | 0.915598 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.060315 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.062143 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.062143 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.040529 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.039955 |
| 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | 0.046944 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | 0.046944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038986
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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 0.5414477985 14.7335440754
2 0.5826353740 15.8543150167
3 1.4450514466 39.3218501168
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.616430816506210
@@ 5 2 -193.575243241018939
@@ 5 3 -192.712827168428220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6759 %
Double Excitation Contribution (+/-): 0.0888 % / 0.2353 %
||T1||/||T2|| : 17.5376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703834 |
| 3 7 | 1 1 | 35 | | 0.703834 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013917 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199676
Printed all double excitations greater than 0.011386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6363 %
Double Excitation Contribution (+/-): 0.0780 % / 0.2857 %
||T1||/||T2|| : 16.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.705410 |
| 3 7 | 1 1 | 35 | | -0.705410 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015096 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014062 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015096 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1267 %
Double Excitation Contribution (+/-): 0.0729 % / 85.8004 %
||T1||/||T2|| : 0.4056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.287474 |
| 5 1 | 1 3 | 13 | | -0.238521 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.649087 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.649087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.075171
Printed all double excitations greater than 0.185336
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.6977049598 18.9855177260
2 1.0550993251 28.7107131139
3 1.3046517685 35.5013805331
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.460173655247900
@@ 6 2 -193.102779289972489
@@ 6 3 -192.853226846524905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7584 %
Double Excitation Contribution : 2.2416 %
||T1||/||T2|| : 6.6039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.986277 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.033172 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.050081 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.038813 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.069550 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.049489 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.034030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2050 %
Double Excitation Contribution : 1.7950 %
||T1||/||T2|| : 7.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.987783 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.043581 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.032877 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3149 %
Double Excitation Contribution : 99.6851 %
||T1||/||T2|| : 0.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.033229 |
| 1 6 | 2 1 | 19 | | 0.023989 |
| 2 5 | 1 2 | 16 | | 0.033966 |
| 5 2 | 1 1 | 7 | | -0.016794 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.730132 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.635319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.011223
Printed all double excitations greater than 0.199685
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.6838269784 18.6078786421
2 1.0077724254 27.4228826637
3 1.2767449687 34.7419978817
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.474051636646891
@@ 6 2 -193.150106189636176
@@ 6 3 -192.881133646326219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4153 %
Double Excitation Contribution (+/-): 0.1276 % / 0.4570 %
||T1||/||T2|| : 13.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.995732 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.016612 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021226 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.027723 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017849 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.025671 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018845 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.015514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4972 %
Double Excitation Contribution (+/-): 0.1351 % / 0.3677 %
||T1||/||T2|| : 14.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.990538 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.015196 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.017825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3243 %
Double Excitation Contribution (+/-): 13.2756 % / 86.4001 %
||T1||/||T2|| : 0.0570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.052309 |
| 5 2 | 1 1 | 7 | | 0.019565 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.556194 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.359753 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.719138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.011389
Printed all double excitations greater than 0.199675
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.6977049598 18.9855177262
2 1.0550993251 28.7107131147
3 1.3046517669 35.5013804895
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.460173655237895
@@ 7 2 -193.102779289946170
@@ 7 3 -192.853226848129736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7584 %
Double Excitation Contribution : 2.2416 %
||T1||/||T2|| : 6.6039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.986277 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.050081 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.033172 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.038813 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.034030 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.049489 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.069550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2050 %
Double Excitation Contribution : 1.7950 %
||T1||/||T2|| : 7.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.987783 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.043581 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.032877 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3149 %
Double Excitation Contribution : 99.6851 %
||T1||/||T2|| : 0.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.033229 |
| 1 7 | 2 1 | 20 | | 0.023989 |
| 3 5 | 1 2 | 16 | | 0.033966 |
| 5 3 | 1 1 | 8 | | -0.016794 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.729944 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.635507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.011223
Printed all double excitations greater than 0.199685
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.6838269783 18.6078786389
2 1.0077724253 27.4228826602
3 1.2767449687 34.7419978823
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.474051636764131
@@ 7 2 -193.150106189764500
@@ 7 3 -192.881133646302686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4153 %
Double Excitation Contribution (+/-): 0.1276 % / 0.4570 %
||T1||/||T2|| : 13.0398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.995732 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.016612 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.015514 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021226 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017849 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018845 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.025671 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.027723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4972 %
Double Excitation Contribution (+/-): 0.1351 % / 0.3677 %
||T1||/||T2|| : 14.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.990538 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.015196 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.017825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3243 %
Double Excitation Contribution (+/-): 13.2756 % / 86.4001 %
||T1||/||T2|| : 0.0570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | 0.052309 |
| 5 3 | 1 1 | 8 | | 0.019565 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.556190 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.359753 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.719143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.011389
Printed all double excitations greater than 0.199675
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 0.6108848310 16.6230218446
2 0.6140906205 16.7102558147
3 1.4367041923 39.0947097727
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.546993784027222
@@ 8 2 -193.543787994516180
@@ 8 3 -192.721174422737420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6231 %
Double Excitation Contribution : 1.3769 %
||T1||/||T2|| : 8.4633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.702037 |
| 3 6 | 1 1 | 10 | | 0.702037 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035940 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.028963 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.028963 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6762 %
Double Excitation Contribution : 1.3238 %
||T1||/||T2|| : 8.6338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.702188 |
| 3 6 | 1 1 | 10 | | 0.702188 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035854 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.026368 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.026368 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.035854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0007 %
Double Excitation Contribution : 99.9993 %
||T1||/||T2|| : 0.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.001828 |
| 3 6 | 1 1 | 10 | | 0.001828 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.703527 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.703530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.199999
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 0.5826353740 15.8543150167
2 0.6162232609 16.7682879114
3 1.4044418756 38.2168074775
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.575243241018967
@@ 8 2 -193.541655354136083
@@ 8 3 -192.753436739433937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6363 %
Double Excitation Contribution (+/-): 0.0780 % / 0.2857 %
||T1||/||T2|| : 16.5510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705410 |
| 3 6 | 1 1 | 10 | | 0.705410 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015609 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013549 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013549 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6052 %
Double Excitation Contribution (+/-): 0.0832 % / 0.3116 %
||T1||/||T2|| : 15.8835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705486 |
| 3 6 | 1 1 | 10 | | -0.705486 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.015648 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.014755 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014755 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199605
Printed all double excitations greater than 0.012567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution (+/-): 98.9391 % / 1.0608 %
||T1||/||T2|| : 0.0011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.000300 |
| 2 7 | 2 1 | 13 | | 0.000548 |
| 3 6 | 1 1 | 10 | | -0.000300 |
| 3 6 | 2 1 | 11 | | -0.000548 |
| 6 3 | 1 1 | 6 | | -0.000463 |
| 7 2 | 1 1 | 4 | | 0.000463 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.990044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.000220
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -194.1578786150349742
Iter. 1: Coupled cluster CC3 energy : -194.1612549493196980
Iter. 2: Coupled cluster CC3 energy : -194.1611341764934480
Iter. 3: Coupled cluster CC3 energy : -194.1611831743651067
Iter. 4: Coupled cluster CC3 energy : -194.1611863046715882
Iter. 5: Coupled cluster CC3 energy : -194.1611856717431976
Iter. 6: Coupled cluster CC3 energy : -194.1611857455446284
Iter. 7: Coupled cluster CC3 energy : -194.1611857347041905
Iter. 8: Coupled cluster CC3 energy : -194.1611857322528181
CC3 energy converged to within 0.10D-07 is -194.161185732253
Final 2-norm of the CC vector function: 1.22928672D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -193.8263702746
Total RSTAR energy: -194.1578786150
Total CC3 energy: -194.1611857323
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.382175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1839632127 32.2172778724
2 1.1890916764 32.3568304669
3 1.1972909646 32.5799444483
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.977222519511173
@@ 1 2 -192.972094055872333
@@ 1 3 -192.963894767671746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3470 %
Double Excitation Contribution : 99.6530 %
||T1||/||T2|| : 0.0590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.024273 |
| 6 6 | 1 1 | 32 | | -0.036481 |
| 7 7 | 1 1 | 34 | | -0.036481 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.385249 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.385249 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.814391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.011781
Printed all double excitations greater than 0.199653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6056 %
Double Excitation Contribution : 92.3944 %
||T1||/||T2|| : 0.2869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.194780 |
| 7 7 | 1 1 | 34 | | 0.194778 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.623359 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.623361 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.225919 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.225919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.055156
Printed all double excitations greater than 0.192244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6742 %
Double Excitation Contribution : 8.3258 %
||T1||/||T2|| : 3.3183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.676248 |
| 7 7 | 1 1 | 34 | | -0.676248 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.111146 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.111146 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.141591 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.141593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.191493
Printed all double excitations greater than 0.057709
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.197291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.187958 32.325970
2 1.196072 32.546771
3 1.199654 32.644248
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.199654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.187911 32.324711
2 1.196034 32.545737
3 1.199585 32.642378
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.961600361795263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3623 %
Double Excitation Contribution : 99.6377 %
||T1||/||T2|| : 0.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.024376 |
| 6 6 | 1 1 | 32 | | -0.037437 |
| 7 7 | 1 1 | 34 | | -0.037437 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.386216 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.386216 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.813278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.012038
Printed all double excitations greater than 0.199637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7684 %
Double Excitation Contribution : 30.2316 %
||T1||/||T2|| : 1.5191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.589949 |
| 7 7 | 1 1 | 34 | | 0.589949 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.343475 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.343475 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.117872 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.117872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.167055
Printed all double excitations greater than 0.109966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6817 %
Double Excitation Contribution : 60.3183 %
||T1||/||T2|| : 0.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.444920 |
| 7 7 | 1 1 | 34 | | -0.444920 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.486421 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.486421 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.187276 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.187276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.125987
Printed all double excitations greater than 0.155330
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= 1.196034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.187982 32.326638
2 1.196082 32.547055
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -192.965103435169397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3623 %
Double Excitation Contribution : 99.6377 %
||T1||/||T2|| : 0.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.024376 |
| 6 6 | 1 1 | 32 | | -0.037437 |
| 7 7 | 1 1 | 34 | | -0.037437 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.386216 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.386216 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.813278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.012038
Printed all double excitations greater than 0.199637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7684 %
Double Excitation Contribution : 30.2316 %
||T1||/||T2|| : 1.5191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.589949 |
| 7 7 | 1 1 | 34 | | 0.589949 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.343475 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.343475 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.117872 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.117872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.167055
Printed all double excitations greater than 0.109966
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.187982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.188143 32.331015
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.188143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.188140 32.330930
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -192.973045886042371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3626 %
Double Excitation Contribution : 99.6374 %
||T1||/||T2|| : 0.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.024383 |
| 6 6 | 1 1 | 32 | | -0.037453 |
| 7 7 | 1 1 | 34 | | -0.037453 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.386218 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.386218 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.813266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.012042
Printed all double excitations greater than 0.199637
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.314178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0915631008 29.7029429243
2 1.1485347470 31.2532202804
3 1.2046126217 32.7791768725
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.069622631490546
@@ 1 2 -193.012650985206250
@@ 1 3 -192.956573110578717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6442 %
Double Excitation Contribution (+/-): 0.2067 % / 0.1491 %
||T1||/||T2|| : 16.7354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.689840 |
| 7 7 | 1 1 | 34 | | 0.689840 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.033213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1062 %
Double Excitation Contribution (+/-): 0.0981 % / 0.7957 %
||T1||/||T2|| : 10.5302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.701768 |
| 7 7 | 1 1 | 34 | | -0.701768 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.060130 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.045506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3116 %
Double Excitation Contribution (+/-): 0.0060 % / 97.6824 %
||T1||/||T2|| : 0.1538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.105808 |
| 7 7 | 1 1 | 34 | | -0.105808 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.982602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.030408
Printed all double excitations greater than 0.197675
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.204613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.091589 29.703650
2 1.148631 31.255833
3 1.206994 32.843964
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.206994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.091589 29.703645
2 1.148630 31.255801
3 1.206943 32.842591
Converged root to diff. 0.000050 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.954242676545647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6483 %
Double Excitation Contribution (+/-): 0.2028 % / 0.1489 %
||T1||/||T2|| : 16.8315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.689835 |
| 7 7 | 1 1 | 34 | | 0.689835 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.032637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1353 %
Double Excitation Contribution (+/-): 0.0977 % / 0.7669 %
||T1||/||T2|| : 10.7074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.701868 |
| 7 7 | 1 1 | 34 | | -0.701868 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.059036 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.043777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1143 %
Double Excitation Contribution (+/-): 0.0059 % / 97.8799 %
||T1||/||T2|| : 0.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.101102 |
| 7 7 | 1 1 | 34 | | -0.101102 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.983567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.029081
Printed all double excitations greater than 0.197874
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= 1.148630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.091593 29.703760
2 1.148673 31.256993
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -193.012512329192390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6483 %
Double Excitation Contribution (+/-): 0.2028 % / 0.1489 %
||T1||/||T2|| : 16.8315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.689835 |
| 7 7 | 1 1 | 34 | | 0.689835 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.032637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1477 %
Double Excitation Contribution (+/-): 0.0976 % / 0.7547 %
||T1||/||T2|| : 10.7855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.701913 |
| 7 7 | 1 1 | 34 | | -0.701913 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.058393 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.043253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018464
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.091593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.091616 29.704370
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -193.069570171015272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6523 %
Double Excitation Contribution (+/-): 0.1989 % / 0.1488 %
||T1||/||T2|| : 16.9298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.689837 |
| 7 7 | 1 1 | 34 | | 0.689837 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.032049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199652
Printed all double excitations greater than 0.011793
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.496188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5562540328 15.1364422061
2 1.3151030857 35.7857753408
3 1.3662302996 37.1770176013
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.604931699406990
@@ 2 2 -192.846082646549632
@@ 2 3 -192.794955432669212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3926 %
Double Excitation Contribution : 2.6074 %
||T1||/||T2|| : 6.1117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985873 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.054551 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.034003 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076931 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.060160 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.041444 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.033984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197375
Printed all double excitations greater than 0.032295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.008011 |
| 2 1 | 1 3 | 5 | | 0.005000 |
| 5 6 | 1 1 | 17 | | 0.009255 |
| 5 6 | 2 1 | 18 | | 0.003076 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.632640 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.743820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.002795
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.490878 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.490879 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.490879 |
| 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.490878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.366230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556019 15.130048
2 1.319000 35.891819
3 1.369929 37.277659
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.369929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556026 15.130245
2 1.318899 35.889067
3 1.369827 37.274891
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.369827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556026 15.130240
2 1.318902 35.889143
3 1.369830 37.274967
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 -192.791355866088225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4053 %
Double Excitation Contribution : 2.5947 %
||T1||/||T2|| : 6.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985939 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.054379 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.033898 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076749 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059980 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.041206 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.033752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0200 %
Double Excitation Contribution : 99.9800 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.008116 |
| 2 1 | 1 3 | 5 | | 0.005041 |
| 5 6 | 1 1 | 17 | | 0.009418 |
| 5 6 | 2 1 | 18 | | 0.003036 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.634814 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.741898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.002832
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.490843 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.490843 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.490843 |
| 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.490842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 1.318902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555940 15.127909
2 1.320348 35.928501
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= 1.320348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555943 15.127984
2 1.320310 35.927453
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.840876086987635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4096 %
Double Excitation Contribution : 2.5904 %
||T1||/||T2|| : 6.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985961 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.054323 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.033866 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076692 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059925 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.041123 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.033675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution : 99.9798 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.008149 |
| 2 1 | 1 3 | 5 | | 0.005068 |
| 5 6 | 1 1 | 17 | | 0.009469 |
| 5 6 | 2 1 | 18 | | 0.003023 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.635561 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.741234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.002844
Printed all double excitations greater than 0.199980
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554906 15.099750
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554904 15.099714
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -193.606281445523678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4677 %
Double Excitation Contribution : 2.5323 %
||T1||/||T2|| : 6.2040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986259 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.053538 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.033388 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075821 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059085 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.040081 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.032634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197451
Printed all double excitations greater than 0.031827
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.439275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5250157048 14.2864040600
2 1.2929203273 35.1821517800
3 1.3061725500 35.5427631015
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.636170027435611
@@ 2 2 -192.868265404915633
@@ 2 3 -192.855013182291685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2543 %
Double Excitation Contribution (+/-): 0.1962 % / 0.5495 %
||T1||/||T2|| : 11.5370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.993971 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034813 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024988 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030707 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0403 %
Double Excitation Contribution (+/-): 52.1603 % / 47.7994 %
||T1||/||T2|| : 0.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.017887 |
| 2 1 | 1 3 | 5 | | 0.008307 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.519641 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.714869 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.265365 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.342812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004017
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution (+/-): 13.8118 % / 86.1573 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.010897 |
| 2 1 | 1 3 | 5 | | -0.004118 |
| 5 6 | 1 1 | 17 | | -0.011749 |
| 5 6 | 2 1 | 18 | | -0.004873 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.241618 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.366192 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.466326 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.745177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.003516
Printed all double excitations greater than 0.199969
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.306173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524770 14.279710
2 1.296688 35.284673
3 1.310077 35.649002
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.310077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524779 14.279968
2 1.296581 35.281772
3 1.309966 35.645992
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.309966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524779 14.279961
2 1.296584 35.281854
3 1.309969 35.646077
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -192.851216470303314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2579 %
Double Excitation Contribution (+/-): 0.1952 % / 0.5469 %
||T1||/||T2|| : 11.5654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.993990 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034725 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024906 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030622 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0418 %
Double Excitation Contribution (+/-): 51.1816 % / 48.7765 %
||T1||/||T2|| : 0.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.018175 |
| 2 1 | 1 3 | 5 | | 0.008498 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.524582 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.708050 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.259823 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.353136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004089
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution (+/-): 14.5869 % / 85.3830 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.010667 |
| 2 1 | 1 3 | 5 | | -0.004057 |
| 5 6 | 1 1 | 17 | | -0.011625 |
| 5 6 | 2 1 | 18 | | -0.004902 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.234193 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.376315 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.470270 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.739999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.003470
Printed all double excitations greater than 0.199970
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= 1.296584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524747 14.279079
2 1.296949 35.291770
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= 1.296949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524747 14.279103
2 1.296939 35.291501
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.864246896374851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2579 %
Double Excitation Contribution (+/-): 0.1952 % / 0.5469 %
||T1||/||T2|| : 11.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.993990 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034725 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024906 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030622 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0418 %
Double Excitation Contribution (+/-): 51.1795 % / 48.7787 %
||T1||/||T2|| : 0.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.018181 |
| 2 1 | 1 3 | 5 | | 0.008496 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.524594 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.708032 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.259822 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.353145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004090
Printed all double excitations greater than 0.199958
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523656 14.249396
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523654 14.249348
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -193.637531829228067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2749 %
Double Excitation Contribution (+/-): 0.1906 % / 0.5346 %
||T1||/||T2|| : 11.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.994081 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034292 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024505 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017031
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.537325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5563321565 15.1385680578
2 1.3138071328 35.7505106692
3 1.4008157131 38.1181345761
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.604853575791026
@@ 3 2 -192.847378599425326
@@ 3 3 -192.760370019166800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3884 %
Double Excitation Contribution : 2.6116 %
||T1||/||T2|| : 6.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985852 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.060221 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.034039 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076990 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.054607 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.034067 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.041523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197371
Printed all double excitations greater than 0.032321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0193 %
Double Excitation Contribution : 99.9807 %
||T1||/||T2|| : 0.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.007982 |
| 3 1 | 1 3 | 5 | | 0.004948 |
| 5 7 | 1 1 | 18 | | 0.009200 |
| 5 7 | 2 1 | 19 | | 0.003091 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.631901 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.744466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.002781
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4314 %
Double Excitation Contribution : 99.5686 %
||T1||/||T2|| : 0.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.023843 |
| 3 1 | 1 3 | 5 | | 0.015462 |
| 5 7 | 1 1 | 18 | | 0.057139 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.642542 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.730802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.013136
Printed all double excitations greater than 0.199568
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.400816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556079 15.131691
2 1.317990 35.864331
3 1.368970 37.251567
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.368970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556025 15.130214
2 1.318919 35.889622
3 1.369854 37.275616
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.369854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556027 15.130261
2 1.318895 35.888964
3 1.369829 37.274954
Converged root to diff. 0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.791356344284907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4050 %
Double Excitation Contribution : 2.5950 %
||T1||/||T2|| : 6.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985937 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059989 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.033905 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076755 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.054384 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.033756 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.041210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0200 %
Double Excitation Contribution : 99.9800 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.008113 |
| 3 1 | 1 3 | 5 | | 0.005041 |
| 5 7 | 1 1 | 18 | | 0.009411 |
| 5 7 | 2 1 | 19 | | 0.003037 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.634774 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.741936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.002831
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.490846 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.490843 |
| 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.490843 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.490845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 1.318895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555941 15.127912
2 1.320348 35.928508
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= 1.320348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555943 15.127988
2 1.320310 35.927455
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.840876007669777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4097 %
Double Excitation Contribution : 2.5903 %
||T1||/||T2|| : 6.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985961 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059923 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.033865 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076691 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.054322 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.033673 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.041123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution : 99.9798 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.008149 |
| 3 1 | 1 3 | 5 | | 0.005068 |
| 5 7 | 1 1 | 18 | | 0.009469 |
| 5 7 | 2 1 | 19 | | 0.003022 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.635560 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.741234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.002844
Printed all double excitations greater than 0.199980
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554906 15.099750
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554904 15.099714
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -193.606281443709378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4677 %
Double Excitation Contribution : 2.5323 %
||T1||/||T2|| : 6.2040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986259 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059085 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.033388 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075821 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.053538 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.032634 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.040081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197451
Printed all double excitations greater than 0.031827
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.439275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5250157050 14.2864040640
2 1.2929203274 35.1821517826
3 1.3061725505 35.5427631153
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.636170027290319
@@ 3 2 -192.868265404821841
@@ 3 3 -192.855013181784102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2543 %
Double Excitation Contribution (+/-): 0.1962 % / 0.5495 %
||T1||/||T2|| : 11.5370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.993971 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030707 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034813 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024988 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0403 %
Double Excitation Contribution (+/-): 52.1603 % / 47.7994 %
||T1||/||T2|| : 0.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.017887 |
| 3 1 | 1 3 | 5 | | -0.008307 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.265361 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.519644 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.714869 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.342808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004017
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution (+/-): 13.8118 % / 86.1573 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.010898 |
| 3 1 | 1 3 | 5 | | 0.004118 |
| 5 7 | 1 1 | 18 | | 0.011749 |
| 5 7 | 2 1 | 19 | | 0.004873 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.466377 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.241669 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.366192 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.745126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.003516
Printed all double excitations greater than 0.199969
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.306173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524770 14.279710
2 1.296688 35.284673
3 1.310077 35.649002
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.310077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524779 14.279968
2 1.296581 35.281772
3 1.309966 35.645992
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.309966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524779 14.279961
2 1.296584 35.281854
3 1.309969 35.646077
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.851216470793929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2579 %
Double Excitation Contribution (+/-): 0.1952 % / 0.5469 %
||T1||/||T2|| : 11.5654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.993990 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030622 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034725 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024906 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0418 %
Double Excitation Contribution (+/-): 51.1816 % / 48.7765 %
||T1||/||T2|| : 0.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.018175 |
| 3 1 | 1 3 | 5 | | -0.008498 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.259826 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.524579 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.708050 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.353139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004089
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution (+/-): 14.5869 % / 85.3830 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.010667 |
| 3 1 | 1 3 | 5 | | 0.004057 |
| 5 7 | 1 1 | 18 | | 0.011625 |
| 5 7 | 2 1 | 19 | | 0.004902 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.470301 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.234224 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.376314 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.739967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.003470
Printed all double excitations greater than 0.199970
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= 1.296584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524747 14.279079
2 1.296949 35.291770
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= 1.296949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524747 14.279103
2 1.296939 35.291501
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.864246896343985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2579 %
Double Excitation Contribution (+/-): 0.1952 % / 0.5469 %
||T1||/||T2|| : 11.5655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.993990 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030622 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034725 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024906 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0418 %
Double Excitation Contribution (+/-): 51.1795 % / 48.7787 %
||T1||/||T2|| : 0.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.018181 |
| 3 1 | 1 3 | 5 | | -0.008496 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.259825 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.524591 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.708032 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.353148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004090
Printed all double excitations greater than 0.199958
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523656 14.249396
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523654 14.249348
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -193.637531829190749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2749 %
Double Excitation Contribution (+/-): 0.1906 % / 0.5346 %
||T1||/||T2|| : 11.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.994081 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030209 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034292 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017031
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.378539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1868267969 32.2951999607
2 1.1892704129 32.3616941363
3 1.1973073476 32.5803902537
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.974358935368855
@@ 4 2 -192.971915319304230
@@ 4 3 -192.963878384623769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1090 %
Double Excitation Contribution : 3.8910 %
||T1||/||T2|| : 4.9700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.691976 |
| 7 6 | 1 1 | 10 | | 0.691976 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.085128 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.085128 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.085128 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.085128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1951 %
Double Excitation Contribution : 95.8049 %
||T1||/||T2|| : 0.2093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.144659 |
| 7 6 | 1 1 | 10 | | -0.144659 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.908009 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.329053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.040964
Printed all double excitations greater than 0.195760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2583 %
Double Excitation Contribution : 14.7417 %
||T1||/||T2|| : 2.4049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.652155 |
| 7 6 | 1 1 | 10 | | 0.652155 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.219400 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.100985 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.115864 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.157261 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.115864 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.157261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.184671
Printed all double excitations greater than 0.076790
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.197307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.187017 32.300366
2 1.196071 32.546759
3 1.199653 32.644225
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.199653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.187014 32.300305
2 1.196031 32.545656
3 1.199582 32.642284
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.961603849236894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2774 %
Double Excitation Contribution : 3.7226 %
||T1||/||T2|| : 5.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.692583 |
| 7 6 | 1 1 | 10 | | 0.692583 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.082619 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.082619 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.082619 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.082619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2477 %
Double Excitation Contribution : 45.7523 %
||T1||/||T2|| : 1.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.520206 |
| 7 6 | 1 1 | 10 | | -0.520206 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.606131 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.208020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.147306
Printed all double excitations greater than 0.135281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3128 %
Double Excitation Contribution : 74.6872 %
||T1||/||T2|| : 0.5822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.355351 |
| 7 6 | 1 1 | 10 | | 0.355351 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.776195 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.298853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.100624
Printed all double excitations greater than 0.172843
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.196031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.187018 32.300399
2 1.196105 32.547686
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -192.965080260219338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2774 %
Double Excitation Contribution : 3.7226 %
||T1||/||T2|| : 5.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.692583 |
| 7 6 | 1 1 | 10 | | 0.692583 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.082619 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.082619 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.082619 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.082619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2477 %
Double Excitation Contribution : 45.7523 %
||T1||/||T2|| : 1.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.520206 |
| 7 6 | 1 1 | 10 | | -0.520206 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.606131 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.208020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.147306
Printed all double excitations greater than 0.135281
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.187018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.187026 32.300633
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -192.974159285605822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2774 %
Double Excitation Contribution : 3.7226 %
||T1||/||T2|| : 5.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.692583 |
| 7 6 | 1 1 | 10 | | 0.692583 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.082619 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.082619 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.082619 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.082619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038588
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.314178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1423006247 31.0835811812
2 1.1485347470 31.2532202804
3 1.1843517894 32.2278515808
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.018885107582520
@@ 4 2 -193.012650985206250
@@ 4 3 -192.976833942865397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7542 %
Double Excitation Contribution (+/-): 0.0939 % / 99.1518 %
||T1||/||T2|| : 0.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.061274 |
| 7 6 | 1 1 | 10 | | 0.061274 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.922684 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.337747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.017369
Printed all double excitations greater than 0.199244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1062 %
Double Excitation Contribution (+/-): 0.0981 % / 0.7957 %
||T1||/||T2|| : 10.5302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.701768 |
| 7 6 | 1 1 | 10 | | 0.701768 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.052818 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.052818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9874 %
Double Excitation Contribution (+/-): 0.1107 % / 1.9019 %
||T1||/||T2|| : 6.9777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.698833 |
| 7 6 | 1 1 | 10 | | -0.698833 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.086964 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.086964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028373
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.184352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.148645 31.256223
2 1.148731 31.258560
3 1.184590 32.234325
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.184590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.148645 31.256221
2 1.148720 31.258253
3 1.184589 32.234319
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.976596264297882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1407 %
Double Excitation Contribution (+/-): 0.0977 % / 0.7616 %
||T1||/||T2|| : 10.7412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.701888 |
| 7 6 | 1 1 | 10 | | 0.701888 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.051138 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.051138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8761 %
Double Excitation Contribution (+/-): 0.0950 % / 99.0288 %
||T1||/||T2|| : 0.0940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.066043 |
| 7 6 | 1 1 | 10 | | 0.066043 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.921318 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.339211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.018720
Printed all double excitations greater than 0.199122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0496 %
Double Excitation Contribution (+/-): 0.1102 % / 1.8402 %
||T1||/||T2|| : 7.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.699053 |
| 7 6 | 1 1 | 10 | | -0.699053 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.084472 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.084472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027931
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.148720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.148659 31.256614
2 1.150406 31.304152
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.150406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.148659 31.256595
2 1.150328 31.302026
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 -193.010857402047066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1407 %
Double Excitation Contribution (+/-): 0.0977 % / 0.7616 %
||T1||/||T2|| : 10.7412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.701888 |
| 7 6 | 1 1 | 10 | | 0.701888 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.051138 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.051138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9161 %
Double Excitation Contribution (+/-): 0.0953 % / 98.9886 %
||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 7 | 1 1 | 12 | | -0.067534 |
| 7 6 | 1 1 | 10 | | 0.067534 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.920928 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.339563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.019143
Printed all double excitations greater than 0.199082
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.148659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.148659 31.256614
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -193.012526261540359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1407 %
Double Excitation Contribution (+/-): 0.0977 % / 0.7616 %
||T1||/||T2|| : 10.7412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.701888 |
| 7 6 | 1 1 | 10 | | 0.701888 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.051138 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.051138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018540
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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= 1.557278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6116419506 16.6436241159
2 0.6750157777 18.3681136745
3 1.4881812321 40.4954712806
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.549543781683667
@@ 5 2 -193.486169954563678
@@ 5 3 -192.673004500156139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5332 %
Double Excitation Contribution : 1.4668 %
||T1||/||T2|| : 8.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.701712 |
| 3 7 | 1 1 | 35 | | 0.701712 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046393 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4308 %
Double Excitation Contribution : 1.5692 %
||T1||/||T2|| : 7.9199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.700216 |
| 3 7 | 1 1 | 35 | | 0.700216 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028998 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.045506 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028998 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.045506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7765 %
Double Excitation Contribution : 99.2235 %
||T1||/||T2|| : 0.0885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.079401 |
| 1 5 | 2 2 | 29 | | 0.021125 |
| 5 1 | 1 3 | 13 | | -0.031555 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | -0.608145 |
| 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.340622 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | -0.608145 |
| 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | 0.340622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.017624
Printed all double excitations greater than 0.199222
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= 1.488181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611624 16.643143
2 0.674993 18.367487
3 1.490828 40.567486
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= 1.490828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611625 16.643165
2 0.674994 18.367514
3 1.490728 40.564782
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 -192.670457368943403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5344 %
Double Excitation Contribution : 1.4656 %
||T1||/||T2|| : 8.1996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.701716 |
| 3 7 | 1 1 | 35 | | 0.701716 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046368 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4321 %
Double Excitation Contribution : 1.5679 %
||T1||/||T2|| : 7.9234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.700221 |
| 3 7 | 1 1 | 35 | | 0.700221 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028978 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.045483 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028978 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.045483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8053 %
Double Excitation Contribution : 99.1947 %
||T1||/||T2|| : 0.0901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.080536 |
| 1 5 | 2 2 | 29 | | 0.021242 |
| 5 1 | 1 3 | 13 | | -0.033123 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | -0.607502 |
| 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.341478 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | -0.607502 |
| 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | 0.341478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.017948
Printed all double excitations greater than 0.199193
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= 0.674994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611455 16.638534
2 0.674808 18.362455
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= 0.674808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611455 16.638533
2 0.674808 18.362454
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -193.486377950473354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5472 %
Double Excitation Contribution : 1.4528 %
||T1||/||T2|| : 8.2361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.701762 |
| 3 7 | 1 1 | 35 | | 0.701762 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046092 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4469 %
Double Excitation Contribution : 1.5531 %
||T1||/||T2|| : 7.9617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.700270 |
| 3 7 | 1 1 | 35 | | 0.700270 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028733 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.045190 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028733 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.045190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024924
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611445 16.638278
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -193.549740257543078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5480 %
Double Excitation Contribution : 1.4520 %
||T1||/||T2|| : 8.2383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.701764 |
| 3 7 | 1 1 | 35 | | 0.701764 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046078 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024100
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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= 1.445051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5430751417 14.7778263356
2 0.5837543681 15.8847643936
3 1.2868457883 35.0168551630
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.618110590553869
@@ 5 2 -193.577431364188811
@@ 5 3 -192.874339944002827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6571 %
Double Excitation Contribution (+/-): 0.0940 % / 0.2490 %
||T1||/||T2|| : 17.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703757 |
| 3 7 | 1 1 | 35 | | 0.703757 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014515 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199657
Printed all double excitations greater than 0.011712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6155 %
Double Excitation Contribution (+/-): 0.0817 % / 0.3028 %
||T1||/||T2|| : 16.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.705328 |
| 3 7 | 1 1 | 35 | | -0.705328 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015863 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014675 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015863 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199615
Printed all double excitations greater than 0.012401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6400 %
Double Excitation Contribution (+/-): 0.0502 % / 98.3098 %
||T1||/||T2|| : 0.1291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.126305 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.696023 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.696023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.025613
Printed all double excitations greater than 0.198353
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= 1.286846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542995 14.775656
2 0.583701 15.883306
3 1.292994 35.184161
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= 1.292994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542999 14.775759
2 0.583704 15.883385
3 1.292768 35.178016
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= 1.292768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542999 14.775755
2 0.583704 15.883382
3 1.292777 35.178242
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -192.868409081174406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6577 %
Double Excitation Contribution (+/-): 0.0938 % / 0.2486 %
||T1||/||T2|| : 17.0616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703760 |
| 3 7 | 1 1 | 35 | | 0.703760 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014504 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199657
Printed all double excitations greater than 0.011702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6161 %
Double Excitation Contribution (+/-): 0.0815 % / 0.3023 %
||T1||/||T2|| : 16.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.705330 |
| 3 7 | 1 1 | 35 | | -0.705330 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015844 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014665 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015844 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6978 %
Double Excitation Contribution (+/-): 0.0505 % / 98.2518 %
||T1||/||T2|| : 0.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.128331 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.695771 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.695771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.026060
Printed all double excitations greater than 0.198295
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= 0.583704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542720 14.768153
2 0.583513 15.878191
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= 0.583513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542720 14.768150
2 0.583513 15.878189
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -193.577672999339541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6600 %
Double Excitation Contribution (+/-): 0.0931 % / 0.2470 %
||T1||/||T2|| : 17.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703766 |
| 3 7 | 1 1 | 35 | | 0.703766 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014439 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6186 %
Double Excitation Contribution (+/-): 0.0811 % / 0.3003 %
||T1||/||T2|| : 16.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.705339 |
| 3 7 | 1 1 | 35 | | -0.705339 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015745 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014599 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015745 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012351
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542702 14.767678
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -193.618483532578068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6600 %
Double Excitation Contribution (+/-): 0.0931 % / 0.2470 %
||T1||/||T2|| : 17.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703766 |
| 3 7 | 1 1 | 35 | | 0.703766 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014439 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011662
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.304652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6998131072 19.0428833341
2 1.0546715491 28.6990727385
3 1.1597357547 31.5580152042
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.461372625092991
@@ 6 2 -193.106514183129320
@@ 6 3 -193.001449977515648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2930 %
Double Excitation Contribution : 2.7070 %
||T1||/||T2|| : 5.9951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.983982 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035687 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.065058 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.051711 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073100 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052682 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.032906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3710 %
Double Excitation Contribution : 2.6290 %
||T1||/||T2|| : 6.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.983801 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.080900 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.059460 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4554 %
Double Excitation Contribution : 99.5446 %
||T1||/||T2|| : 0.0676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.037583 |
| 1 6 | 2 1 | 19 | | 0.051697 |
| 2 5 | 1 2 | 16 | | 0.018256 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.686149 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.689980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.013496
Printed all double excitations greater than 0.199544
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.159736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699722 19.040414
2 1.054728 28.700600
3 1.164628 31.691152
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.164628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699726 19.040521
2 1.054727 28.700576
3 1.164476 31.687002
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.164476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699726 19.040518
2 1.054727 28.700577
3 1.164481 31.687132
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 -192.996705024287792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3133 %
Double Excitation Contribution : 2.6867 %
||T1||/||T2|| : 6.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.984081 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035612 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.064400 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.051108 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073000 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052578 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4291 %
Double Excitation Contribution : 2.5709 %
||T1||/||T2|| : 6.1561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.984079 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.078705 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.057875 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4391 %
Double Excitation Contribution : 99.5609 %
||T1||/||T2|| : 0.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.037507 |
| 1 6 | 2 1 | 19 | | 0.049970 |
| 2 5 | 1 2 | 16 | | 0.018650 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.688114 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.687764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.013253
Printed all double excitations greater than 0.199560
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699661 19.038732
2 1.054764 28.701582
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -193.106421963638667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3271 %
Double Excitation Contribution : 2.6729 %
||T1||/||T2|| : 6.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.984149 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035561 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.063938 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.050705 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.072931 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052508 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4679 %
Double Excitation Contribution : 2.5321 %
||T1||/||T2|| : 6.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.984265 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.077198 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.056819 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031825
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.699661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699475 19.033687
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.699475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699475 19.033684
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -193.461710712715302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3670 %
Double Excitation Contribution : 2.6330 %
||T1||/||T2|| : 6.0811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.984345 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035405 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.062638 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.049529 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.072714 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052294 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032453
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.276745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6864688868 18.6797686257
2 1.0078266217 27.4243574195
3 1.1339906522 30.8574553280
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.474716845497483
@@ 6 2 -193.153359110576332
@@ 6 3 -193.027195080035909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2921 %
Double Excitation Contribution (+/-): 0.1573 % / 0.5506 %
||T1||/||T2|| : 11.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.995121 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.021436 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.028280 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029387 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019147 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027232 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020377 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.021099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3545 %
Double Excitation Contribution (+/-): 0.1783 % / 0.4672 %
||T1||/||T2|| : 12.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.989902 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.019294 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026639 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018708 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.023345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2358 %
Double Excitation Contribution (+/-): 13.6229 % / 86.1413 %
||T1||/||T2|| : 0.0486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.024804 |
| 1 6 | 2 1 | 19 | | 0.027113 |
| 2 5 | 1 2 | 16 | | 0.026766 |
| 5 2 | 1 1 | 7 | | 0.016585 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.505045 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.365864 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.746743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.009712
Printed all double excitations greater than 0.199764
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.133991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686361 18.676823
2 1.007853 27.425085
3 1.138640 30.983959
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.138640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686367 18.676983
2 1.007854 27.425108
3 1.138494 30.979996
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.138494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686366 18.676978
2 1.007854 27.425108
3 1.138498 30.980120
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -193.022687234050863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2975 %
Double Excitation Contribution (+/-): 0.1559 % / 0.5466 %
||T1||/||T2|| : 11.8894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.995147 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.021218 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027961 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029336 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019103 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027185 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020322 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3631 %
Double Excitation Contribution (+/-): 0.1754 % / 0.4615 %
||T1||/||T2|| : 12.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.989937 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.018923 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026000 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018685 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2266 %
Double Excitation Contribution (+/-): 13.6391 % / 86.1343 %
||T1||/||T2|| : 0.0477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.023983 |
| 1 6 | 2 1 | 19 | | 0.025479 |
| 2 5 | 1 2 | 16 | | 0.027380 |
| 5 2 | 1 1 | 7 | | 0.016607 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.507048 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.366037 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.745769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.009520
Printed all double excitations greater than 0.199773
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= 1.007854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686272 18.674423
2 1.007875 27.425661
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -193.153311192589825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3019 %
Double Excitation Contribution (+/-): 0.1547 % / 0.5434 %
||T1||/||T2|| : 11.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.995168 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.021047 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027710 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029293 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019065 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027145 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020276 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3698 %
Double Excitation Contribution (+/-): 0.1732 % / 0.4571 %
||T1||/||T2|| : 12.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.989964 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.018602 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025517 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018663 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015877
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686072 18.668960
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686071 18.668955
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -193.475114257077763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3117 %
Double Excitation Contribution (+/-): 0.1523 % / 0.5360 %
||T1||/||T2|| : 12.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.995216 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.020656 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027143 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029191 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018976 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027051 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020171 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016593
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.304652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6998131072 19.0428833341
2 1.0546715491 28.6990727380
3 1.1597357539 31.5580151822
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.461372625093759
@@ 7 2 -193.106514183146857
@@ 7 3 -193.001449978324388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2930 %
Double Excitation Contribution : 2.7070 %
||T1||/||T2|| : 5.9951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.983982 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.065059 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035687 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.051711 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036463 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052682 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.032906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3710 %
Double Excitation Contribution : 2.6290 %
||T1||/||T2|| : 6.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.983801 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.080899 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.059462 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4554 %
Double Excitation Contribution : 99.5446 %
||T1||/||T2|| : 0.0676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.037583 |
| 1 7 | 2 1 | 20 | | 0.051697 |
| 3 5 | 1 2 | 16 | | 0.018256 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.686065 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.690065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.013496
Printed all double excitations greater than 0.199544
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.159736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699722 19.040414
2 1.054728 28.700600
3 1.164628 31.691152
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.164628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699726 19.040521
2 1.054727 28.700576
3 1.164476 31.687002
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.164476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699726 19.040518
2 1.054727 28.700577
3 1.164481 31.687132
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 -192.996705022881201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3133 %
Double Excitation Contribution : 2.6867 %
||T1||/||T2|| : 6.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.984081 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.064401 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035612 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.051108 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036372 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052578 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4291 %
Double Excitation Contribution : 2.5709 %
||T1||/||T2|| : 6.1561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.984079 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.078703 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.057876 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4391 %
Double Excitation Contribution : 99.5609 %
||T1||/||T2|| : 0.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.037507 |
| 1 7 | 2 1 | 20 | | 0.049970 |
| 3 5 | 1 2 | 16 | | 0.018650 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.688077 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.687801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.013253
Printed all double excitations greater than 0.199560
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699661 19.038732
2 1.054764 28.701582
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -193.106421963665696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3271 %
Double Excitation Contribution : 2.6729 %
||T1||/||T2|| : 6.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.984149 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.063939 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035561 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.050705 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036310 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052508 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.072931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4679 %
Double Excitation Contribution : 2.5321 %
||T1||/||T2|| : 6.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.984265 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.077198 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.056819 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031825
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.699661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699475 19.033687
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.699475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699475 19.033684
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -193.461710712715529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3670 %
Double Excitation Contribution : 2.6330 %
||T1||/||T2|| : 6.0811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.984345 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.062638 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035405 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.049529 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036124 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052294 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.072714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032453
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.276745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6864688868 18.6797686257
2 1.0078266217 27.4243574194
3 1.1339906522 30.8574553280
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.474716845496914
@@ 7 2 -193.153359110578265
@@ 7 3 -193.027195080035654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2921 %
Double Excitation Contribution (+/-): 0.1573 % / 0.5506 %
||T1||/||T2|| : 11.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.995121 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.021436 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.021099 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.028280 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019147 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020377 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027232 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3545 %
Double Excitation Contribution (+/-): 0.1783 % / 0.4672 %
||T1||/||T2|| : 12.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.989902 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.019294 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.023345 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026639 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2358 %
Double Excitation Contribution (+/-): 13.6229 % / 86.1413 %
||T1||/||T2|| : 0.0486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.024804 |
| 1 7 | 2 1 | 20 | | 0.027113 |
| 3 5 | 1 2 | 16 | | 0.026766 |
| 5 3 | 1 1 | 8 | | 0.016585 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.505043 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.365864 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.746745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.009712
Printed all double excitations greater than 0.199764
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.133991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686361 18.676823
2 1.007853 27.425085
3 1.138640 30.983959
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.138640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686367 18.676983
2 1.007854 27.425108
3 1.138494 30.979996
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.138494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686366 18.676978
2 1.007854 27.425108
3 1.138498 30.980120
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -193.022687234050409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2975 %
Double Excitation Contribution (+/-): 0.1559 % / 0.5466 %
||T1||/||T2|| : 11.8894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.995147 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.021218 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020837 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027961 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019103 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020322 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027185 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3631 %
Double Excitation Contribution (+/-): 0.1754 % / 0.4615 %
||T1||/||T2|| : 12.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.989937 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.018923 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022753 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026000 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2266 %
Double Excitation Contribution (+/-): 13.6391 % / 86.1343 %
||T1||/||T2|| : 0.0477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.023983 |
| 1 7 | 2 1 | 20 | | 0.025479 |
| 3 5 | 1 2 | 16 | | 0.027380 |
| 5 3 | 1 1 | 8 | | 0.016607 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.507049 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.366037 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.745768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.009520
Printed all double excitations greater than 0.199773
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= 1.007854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686272 18.674423
2 1.007875 27.425661
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -193.153311192566207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3019 %
Double Excitation Contribution (+/-): 0.1547 % / 0.5434 %
||T1||/||T2|| : 11.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.995168 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.021047 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020617 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027710 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019065 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020276 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027145 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3698 %
Double Excitation Contribution (+/-): 0.1732 % / 0.4571 %
||T1||/||T2|| : 12.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.989964 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.018602 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022293 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025517 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015877
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686072 18.668960
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686071 18.668955
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -193.475114257076399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3117 %
Double Excitation Contribution (+/-): 0.1523 % / 0.5360 %
||T1||/||T2|| : 12.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.995216 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.020656 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020157 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027143 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018976 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020171 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027051 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016593
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.436704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6116092801 16.6427351077
2 0.6148787402 16.7317016430
3 1.2467416334 33.9255655977
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.549576452132641
@@ 8 2 -193.546306992022096
@@ 8 3 -192.914444098826721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5354 %
Double Excitation Contribution : 1.4646 %
||T1||/||T2|| : 8.2024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.701719 |
| 3 6 | 1 1 | 10 | | 0.701719 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037395 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030388 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030388 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5995 %
Double Excitation Contribution : 1.4005 %
||T1||/||T2|| : 8.3907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.701908 |
| 3 6 | 1 1 | 10 | | 0.701908 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037428 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027630 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027630 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution : 99.9996 %
||T1||/||T2|| : 0.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.001336 |
| 2 7 | 2 1 | 13 | | 0.000507 |
| 3 6 | 1 1 | 10 | | 0.001336 |
| 3 6 | 2 1 | 11 | | -0.000507 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704758 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.246742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611566 16.641547
2 0.614835 16.730507
3 1.255795 34.171909
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.255795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611565 16.641531
2 0.614837 16.730574
3 1.255386 34.160797
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.255386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611565 16.641528
2 0.614837 16.730571
3 1.255405 34.161298
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.905781092359206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5384 %
Double Excitation Contribution : 1.4616 %
||T1||/||T2|| : 8.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.701730 |
| 3 6 | 1 1 | 10 | | 0.701730 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037345 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030336 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030336 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6020 %
Double Excitation Contribution : 1.3980 %
||T1||/||T2|| : 8.3983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.701917 |
| 3 6 | 1 1 | 10 | | 0.701917 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037384 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027588 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027588 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution : 99.9996 %
||T1||/||T2|| : 0.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.001350 |
| 2 7 | 2 1 | 13 | | 0.000503 |
| 3 6 | 1 1 | 10 | | 0.001350 |
| 3 6 | 2 1 | 11 | | -0.000503 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704705 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
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= 0.614837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611445 16.638255
2 0.614714 16.727228
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= 0.614714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611445 16.638255
2 0.614714 16.727227
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -193.546471423278774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5480 %
Double Excitation Contribution : 1.4520 %
||T1||/||T2|| : 8.2382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.701764 |
| 3 6 | 1 1 | 10 | | 0.701764 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037187 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030174 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030174 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6102 %
Double Excitation Contribution : 1.3898 %
||T1||/||T2|| : 8.4233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.701946 |
| 3 6 | 1 1 | 10 | | 0.701946 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037212 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027440 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027440 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023578
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611444 16.638238
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -193.549741719564935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5480 %
Double Excitation Contribution : 1.4520 %
||T1||/||T2|| : 8.2382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.701764 |
| 3 6 | 1 1 | 10 | | 0.701764 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037187 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030174 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030174 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024100
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.404442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5837398359 15.8843689524
2 0.6171935096 16.7946897221
3 1.2229959846 33.2794136237
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.577445896387871
@@ 8 2 -193.543992222634159
@@ 8 3 -192.938189747671260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6157 %
Double Excitation Contribution (+/-): 0.0817 % / 0.3027 %
||T1||/||T2|| : 16.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705329 |
| 3 6 | 1 1 | 10 | | 0.705329 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016294 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014234 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014234 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199615
Printed all double excitations greater than 0.012399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5803 %
Double Excitation Contribution (+/-): 0.0873 % / 0.3324 %
||T1||/||T2|| : 15.4034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705392 |
| 3 6 | 1 1 | 10 | | -0.705392 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.016314 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.015564 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015564 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199580
Printed all double excitations greater than 0.012957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0002 %
Double Excitation Contribution (+/-): 99.2832 % / 0.7166 %
||T1||/||T2|| : 0.0016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.000900 |
| 2 7 | 2 1 | 13 | | 0.000627 |
| 3 6 | 1 1 | 10 | | -0.000900 |
| 3 6 | 2 1 | 11 | | -0.000627 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.993514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.000315
Printed all double excitations greater than 0.200000
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= 1.222996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583680 15.882751
2 0.617142 16.793297
3 1.231105 33.500062
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= 1.231105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583684 15.882853
2 0.617146 16.793394
3 1.230761 33.490701
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= 1.230761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583684 15.882848
2 0.617146 16.793390
3 1.230775 33.491099
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.930410462766815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6164 %
Double Excitation Contribution (+/-): 0.0815 % / 0.3021 %
||T1||/||T2|| : 16.1145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705331 |
| 3 6 | 1 1 | 10 | | 0.705331 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016277 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014217 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014217 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5812 %
Double Excitation Contribution (+/-): 0.0872 % / 0.3317 %
||T1||/||T2|| : 15.4193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705395 |
| 3 6 | 1 1 | 10 | | -0.705395 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.016295 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.015540 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015540 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199581
Printed all double excitations greater than 0.012944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0002 %
Double Excitation Contribution (+/-): 99.2670 % / 0.7328 %
||T1||/||T2|| : 0.0016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.000874 |
| 2 7 | 2 1 | 13 | | 0.000630 |
| 3 6 | 1 1 | 10 | | -0.000874 |
| 3 6 | 2 1 | 11 | | -0.000630 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.993364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.000310
Printed all double excitations greater than 0.200000
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= 0.617146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583520 15.878390
2 0.617003 16.789504
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= 0.617003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583520 15.878388
2 0.617003 16.789502
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -193.544182854688103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6185 %
Double Excitation Contribution (+/-): 0.0811 % / 0.3004 %
||T1||/||T2|| : 16.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705339 |
| 3 6 | 1 1 | 10 | | 0.705339 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016206 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014144 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014144 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5839 %
Double Excitation Contribution (+/-): 0.0867 % / 0.3294 %
||T1||/||T2|| : 15.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705405 |
| 3 6 | 1 1 | 10 | | -0.705405 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.016220 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.015454 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015454 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199583
Printed all double excitations greater than 0.012901
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583509 15.878079
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -193.577677051397160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6185 %
Double Excitation Contribution (+/-): 0.0811 % / 0.3004 %
||T1||/||T2|| : 16.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.705339 |
| 3 6 | 1 1 | 10 | | 0.705339 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016206 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014144 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014144 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012352
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -193.8263702746
Total MP2 energy: -194.1521404780
Total CC2 energy: -194.1531384984
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2073423 | 32.85345 | 264981.002 | 99.26 |
| ^1Ag | 2 | 1.3942737 | 37.94012 | 306007.700 | 98.62 |
| ^1Ag | 3 | 1.6068916 | 43.72574 | 352671.938 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0955635 | 29.81180 | 240448.391 | 99.79 |
| ^3Ag | 2 | 1.1541413 | 31.40578 | 253304.731 | 99.74 |
| ^3Ag | 3 | 1.4837565 | 40.37507 | 325646.906 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5495119 | 14.95298 | 120603.921 | 98.09 |
| ^1B3u | 2 | 1.6534846 | 44.99360 | 362897.916 | 98.04 |
| ^1B3u | 3 | 2.1642551 | 58.89238 | 474999.080 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5178543 | 14.09153 | 113655.887 | 99.38 |
| ^3B3u | 2 | 1.6153075 | 43.95475 | 354519.011 | 99.42 |
| ^3B3u | 3 | 2.1423872 | 58.29732 | 470199.645 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5495119 | 14.95298 | 120603.925 | 98.09 |
| ^1B2u | 2 | 1.6534845 | 44.99360 | 362897.892 | 98.04 |
| ^1B2u | 3 | 2.1642556 | 58.89239 | 474999.189 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5178543 | 14.09153 | 113655.871 | 99.38 |
| ^3B2u | 2 | 1.6153075 | 43.95475 | 354519.021 | 99.42 |
| ^3B2u | 3 | 2.1423856 | 58.29728 | 470199.290 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1934579 | 32.47564 | 261933.720 | 99.19 |
| ^1B1g | 2 | 1.2073423 | 32.85345 | 264980.996 | 99.14 |
| ^1B1g | 3 | 1.9434098 | 52.88287 | 426529.143 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1541413 | 31.40578 | 253304.731 | 99.74 |
| ^3B1g | 2 | 1.1937908 | 32.48470 | 262006.803 | 99.70 |
| ^3B1g | 3 | 1.9434088 | 52.88284 | 426528.922 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6133045 | 16.68886 | 134604.774 | 98.97 |
| ^1B1u | 2 | 0.6788122 | 18.47142 | 148982.046 | 98.88 |
| ^1B1u | 3 | 1.5575099 | 42.38200 | 341833.906 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5443088 | 14.81140 | 119461.972 | 99.71 |
| ^3B1u | 2 | 0.5846844 | 15.91007 | 128323.393 | 99.68 |
| ^3B1u | 3 | 1.4865687 | 40.45159 | 326264.121 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7013719 | 19.08530 | 153933.349 | 98.42 |
| ^1B2g | 2 | 1.0575240 | 28.77669 | 232099.686 | 98.79 |
| ^1B2g | 3 | 1.6224498 | 44.14911 | 356086.570 | 97.57 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6865165 | 18.68107 | 150672.962 | 99.52 |
| ^3B2g | 2 | 1.0101598 | 27.48785 | 221704.449 | 99.61 |
| ^3B2g | 3 | 1.6068531 | 43.72470 | 352663.478 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7013718 | 19.08530 | 153933.315 | 98.42 |
| ^1B3g | 2 | 1.0575241 | 28.77669 | 232099.705 | 98.79 |
| ^1B3g | 3 | 1.6224496 | 44.14910 | 356086.529 | 97.57 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6865165 | 18.68107 | 150672.964 | 99.52 |
| ^3B3g | 2 | 1.0101600 | 27.48785 | 221704.493 | 99.61 |
| ^3B3g | 3 | 1.6068540 | 43.72472 | 352663.683 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6133047 | 16.68887 | 134604.817 | 98.97 |
| ^1Au | 2 | 0.6167543 | 16.78274 | 135361.916 | 99.00 |
| ^1Au | 3 | 2.1441486 | 58.34525 | 470586.226 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5846844 | 15.91007 | 128323.393 | 99.68 |
| ^3Au | 2 | 0.6185390 | 16.83130 | 135753.618 | 99.66 |
| ^3Au | 3 | 2.1441482 | 58.34524 | 470586.121 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.9457962060
2 ^1Ag -192.7588648149
3 ^1Ag -192.5462468984
1 ^3Ag -193.0575750081
2 ^3Ag -192.9989972114
3 ^3Ag -192.6693820065
1 ^1B3u -193.6036265950
2 ^1B3u -192.4996539151
3 ^1B3u -191.9888834229
1 ^3B3u -193.6352841689
2 ^3B3u -192.5378310169
3 ^3B3u -192.0107512603
1 ^1B2u -193.6036265794
2 ^1B2u -192.4996540235
3 ^1B2u -191.9888829274
1 ^3B2u -193.6352842416
2 ^3B2u -192.5378309710
3 ^3B2u -192.0107528783
1 ^1B1g -192.9596806435
2 ^1B1g -192.9457962358
3 ^1B1g -192.2097287083
1 ^3B1g -192.9989972114
2 ^3B1g -192.9593476544
3 ^3B1g -192.2097297185
1 ^1B1u -193.5398340141
2 ^1B1u -193.4743263421
3 ^1B1u -192.5956286074
1 ^3B1u -193.6088296975
2 ^3B1u -193.5684540948
3 ^3B1u -192.6665697682
1 ^1B2g -193.4517665495
2 ^1B2g -193.0956145049
3 ^1B2g -192.5306886903
1 ^3B2g -193.4666219653
2 ^3B2g -193.1429786902
3 ^3B2g -192.5462854467
1 ^1B3g -193.4517667006
2 ^1B3g -193.0956144226
3 ^1B3g -192.5306888764
1 ^3B3g -193.4666219541
2 ^3B3g -193.1429784938
3 ^3B3g -192.5462845125
1 ^1Au -193.5398338205
2 ^1Au -193.5363842211
3 ^1Au -192.0089898666
1 ^3Au -193.5684540948
2 ^3Au -193.5345994963
3 ^3Au -192.0089903461
Total SCF energy: -193.8263702746
Total RSTAR energy: -194.1531384984
Total CCSD energy: -194.1578786150
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2023393 | 32.71732 | 263882.965 | 98.08 |
| ^1Ag | 2 | 1.2901866 | 35.10776 | 283163.226 | 1.80 |
| ^1Ag | 3 | 1.3821751 | 37.61090 | 303352.373 | 80.41 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0921886 | 29.71996 | 239707.679 | 99.73 |
| ^3Ag | 2 | 1.1508714 | 31.31680 | 252587.082 | 99.56 |
| ^3Ag | 3 | 1.3141778 | 35.76060 | 288428.691 | 0.25 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5507210 | 14.98588 | 120869.293 | 97.75 |
| ^1B3u | 2 | 1.4461659 | 39.35218 | 317396.722 | 0.04 |
| ^1B3u | 3 | 1.4961880 | 40.71335 | 328375.308 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5190957 | 14.12531 | 113928.340 | 99.36 |
| ^3B3u | 2 | 1.4192602 | 38.62003 | 311491.598 | 0.11 |
| ^3B3u | 3 | 1.4392753 | 39.16467 | 315884.406 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5507210 | 14.98588 | 120869.298 | 97.75 |
| ^1B2u | 2 | 1.4461659 | 39.35218 | 317396.728 | 0.04 |
| ^1B2u | 3 | 1.5373247 | 41.83273 | 337403.775 | 0.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5190957 | 14.12531 | 113928.340 | 99.36 |
| ^3B2u | 2 | 1.4192602 | 38.62003 | 311491.598 | 0.11 |
| ^3B2u | 3 | 1.4392753 | 39.16467 | 315884.405 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1898455 | 32.37734 | 261140.896 | 98.12 |
| ^1B1g | 2 | 1.2023387 | 32.71730 | 263882.840 | 96.97 |
| ^1B1g | 3 | 1.3785386 | 37.51194 | 302554.256 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1508714 | 31.31680 | 252587.082 | 99.56 |
| ^3B1g | 2 | 1.1886328 | 32.34434 | 260874.743 | 99.30 |
| ^3B1g | 3 | 1.3141778 | 35.76060 | 288428.691 | 0.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6108848 | 16.62302 | 134073.722 | 98.62 |
| ^1B1u | 2 | 0.6750057 | 18.36784 | 148146.626 | 98.53 |
| ^1B1u | 3 | 1.5572777 | 42.37568 | 341782.936 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5414478 | 14.73354 | 118834.055 | 99.68 |
| ^3B1u | 2 | 0.5826354 | 15.85432 | 127873.683 | 99.64 |
| ^3B1u | 3 | 1.4450514 | 39.32185 | 317152.131 | 14.13 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6977050 | 18.98552 | 153128.537 | 97.76 |
| ^1B2g | 2 | 1.0550993 | 28.71071 | 231567.533 | 98.20 |
| ^1B2g | 3 | 1.3046518 | 35.50138 | 286337.963 | 0.31 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6838270 | 18.60788 | 150082.673 | 99.42 |
| ^3B2g | 2 | 1.0077724 | 27.42288 | 221180.480 | 99.50 |
| ^3B2g | 3 | 1.2767450 | 34.74200 | 280213.129 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6977050 | 18.98552 | 153128.537 | 97.76 |
| ^1B3g | 2 | 1.0550993 | 28.71071 | 231567.533 | 98.20 |
| ^1B3g | 3 | 1.3046518 | 35.50138 | 286337.963 | 0.31 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6838270 | 18.60788 | 150082.673 | 99.42 |
| ^3B3g | 2 | 1.0077724 | 27.42288 | 221180.479 | 99.50 |
| ^3B3g | 3 | 1.2767450 | 34.74200 | 280213.129 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6108848 | 16.62302 | 134073.722 | 98.62 |
| ^1Au | 2 | 0.6140906 | 16.71026 | 134777.311 | 98.68 |
| ^1Au | 3 | 1.4367042 | 39.09471 | 315320.120 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5826354 | 15.85432 | 127873.683 | 99.64 |
| ^3Au | 2 | 0.6162233 | 16.76829 | 135245.372 | 99.61 |
| ^3Au | 3 | 1.4044419 | 38.21681 | 308239.360 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.9555393466
2 ^1Ag -192.8676920136
3 ^1Ag -192.7757034902
1 ^3Ag -193.0656900587
2 ^3Ag -193.0070071786
3 ^3Ag -192.8437007909
1 ^1B3u -193.6071575891
2 ^1B3u -192.7117127291
3 ^1B3u -192.6616906078
1 ^3B3u -193.6387828972
2 ^3B3u -192.7386184510
3 ^3B3u -192.7186033483
1 ^1B2u -193.6071575671
2 ^1B2u -192.7117127000
3 ^1B2u -192.6205538860
1 ^3B2u -193.6387828978
2 ^3B2u -192.7386184530
3 ^3B2u -192.7186033492
1 ^1B1g -192.9680331326
2 ^1B1g -192.9555399177
3 ^1B1g -192.7793399778
1 ^3B1g -193.0070071786
2 ^3B1g -192.9692458158
3 ^3B1g -192.8437007909
1 ^1B1u -193.5469937839
2 ^1B1u -193.4828729150
3 ^1B1u -192.6006009601
1 ^3B1u -193.6164308165
2 ^3B1u -193.5752432410
3 ^3B1u -192.7128271684
1 ^1B2g -193.4601736552
2 ^1B2g -193.1027792900
3 ^1B2g -192.8532268465
1 ^3B2g -193.4740516366
2 ^3B2g -193.1501061896
3 ^3B2g -192.8811336463
1 ^1B3g -193.4601736552
2 ^1B3g -193.1027792899
3 ^1B3g -192.8532268481
1 ^3B3g -193.4740516368
2 ^3B3g -193.1501061898
3 ^3B3g -192.8811336463
1 ^1Au -193.5469937840
2 ^1Au -193.5437879945
3 ^1Au -192.7211744227
1 ^3Au -193.5752432410
2 ^3Au -193.5416553541
3 ^3Au -192.7534367394
Total SCF energy: -193.8263702746
Total RSTAR energy: -194.1578786150
Total CC3 energy: -194.1611857323
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.1881398 | 32.33093 | 260766.552 | 0.36 |
| ^1Ag | 2 | 1.1960823 | 32.54705 | 262509.719 | 69.77 |
| ^1Ag | 3 | 1.1995854 | 32.64238 | 263278.555 | 39.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0916156 | 29.70437 | 239581.921 | 99.65 |
| ^3Ag | 2 | 1.1486734 | 31.25699 | 252104.669 | 99.15 |
| ^3Ag | 3 | 1.2069431 | 32.84259 | 264893.380 | 2.11 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5549043 | 15.09971 | 121787.413 | 97.47 |
| ^1B3u | 2 | 1.3203096 | 35.92745 | 289774.470 | 0.02 |
| ^1B3u | 3 | 1.3698299 | 37.27497 | 300642.902 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5236539 | 14.24935 | 114928.746 | 99.27 |
| ^3B3u | 2 | 1.2969388 | 35.29150 | 284645.170 | 0.04 |
| ^3B3u | 3 | 1.3099693 | 35.64608 | 287505.018 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5549043 | 15.09971 | 121787.413 | 97.47 |
| ^1B2u | 2 | 1.3203097 | 35.92746 | 289774.487 | 0.02 |
| ^1B2u | 3 | 1.3698294 | 37.27495 | 300642.797 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5236539 | 14.24935 | 114928.746 | 99.27 |
| ^3B2u | 2 | 1.2969388 | 35.29150 | 284645.170 | 0.04 |
| ^3B2u | 3 | 1.3099693 | 35.64608 | 287505.018 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1870264 | 32.30063 | 260522.189 | 96.28 |
| ^1B1g | 2 | 1.1961055 | 32.54769 | 262514.805 | 54.25 |
| ^1B1g | 3 | 1.1995819 | 32.64228 | 263277.789 | 25.31 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1486595 | 31.25661 | 252101.612 | 99.14 |
| ^3B1g | 2 | 1.1503283 | 31.30203 | 252467.884 | 0.92 |
| ^3B1g | 3 | 1.1845895 | 32.23432 | 259987.334 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6114455 | 16.63828 | 134196.769 | 98.55 |
| ^1B1u | 2 | 0.6748078 | 18.36245 | 148103.188 | 98.45 |
| ^1B1u | 3 | 1.4907284 | 40.56478 | 327177.055 | 0.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5427022 | 14.76768 | 119109.364 | 99.66 |
| ^3B1u | 2 | 0.5835127 | 15.87819 | 128066.241 | 99.62 |
| ^3B1u | 3 | 1.2927767 | 35.17824 | 283731.676 | 1.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6994750 | 19.03368 | 153517.021 | 97.37 |
| ^1B2g | 2 | 1.0547638 | 28.70158 | 231493.887 | 97.47 |
| ^1B2g | 3 | 1.1644807 | 31.68713 | 255573.972 | 0.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6860715 | 18.66895 | 150575.283 | 99.31 |
| ^3B2g | 2 | 1.0078745 | 27.42566 | 221202.891 | 99.37 |
| ^3B2g | 3 | 1.1384985 | 30.98012 | 249871.536 | 0.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6994750 | 19.03368 | 153517.021 | 97.37 |
| ^1B3g | 2 | 1.0547638 | 28.70158 | 231493.887 | 97.47 |
| ^1B3g | 3 | 1.1644807 | 31.68713 | 255573.972 | 0.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6860715 | 18.66895 | 150575.283 | 99.31 |
| ^3B3g | 2 | 1.0078745 | 27.42566 | 221202.891 | 99.37 |
| ^3B3g | 3 | 1.1384985 | 30.98012 | 249871.536 | 0.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6114440 | 16.63824 | 134196.448 | 98.55 |
| ^1Au | 2 | 0.6147143 | 16.72723 | 134914.195 | 98.61 |
| ^1Au | 3 | 1.2554046 | 34.16130 | 275529.468 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5835087 | 15.87808 | 128065.351 | 99.62 |
| ^3Au | 2 | 0.6170029 | 16.78950 | 135416.478 | 99.58 |
| ^3Au | 3 | 1.2307753 | 33.49110 | 270123.946 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.9730458860
2 ^1Ag -192.9651034352
3 ^1Ag -192.9616003618
1 ^3Ag -193.0695701710
2 ^3Ag -193.0125123292
3 ^3Ag -192.9542426765
1 ^1B3u -193.6062814455
2 ^1B3u -192.8408760870
3 ^1B3u -192.7913558661
1 ^3B3u -193.6375318292
2 ^3B3u -192.8642468964
3 ^3B3u -192.8512164703
1 ^1B2u -193.6062814437
2 ^1B2u -192.8408760077
3 ^1B2u -192.7913563443
1 ^3B2u -193.6375318292
2 ^3B2u -192.8642468963
3 ^3B2u -192.8512164708
1 ^1B1g -192.9741592856
2 ^1B1g -192.9650802602
3 ^1B1g -192.9616038492
1 ^3B1g -193.0125262615
2 ^3B1g -193.0108574020
3 ^3B1g -192.9765962643
1 ^1B1u -193.5497402575
2 ^1B1u -193.4863779505
3 ^1B1u -192.6704573689
1 ^3B1u -193.6184835326
2 ^3B1u -193.5776729993
3 ^3B1u -192.8684090812
1 ^1B2g -193.4617107127
2 ^1B2g -193.1064219636
3 ^1B2g -192.9967050243
1 ^3B2g -193.4751142571
2 ^3B2g -193.1533111926
3 ^3B2g -193.0226872341
1 ^1B3g -193.4617107127
2 ^1B3g -193.1064219637
3 ^1B3g -192.9967050229
1 ^3B3g -193.4751142571
2 ^3B3g -193.1533111926
3 ^3B3g -193.0226872341
1 ^1Au -193.5497417196
2 ^1Au -193.5464714233
3 ^1Au -192.9057810924
1 ^3Au -193.5776770514
2 ^3Au -193.5441828547
3 ^3Au -192.9304104628
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2198.396 398.617
Date and time (Linux) : Wed Oct 9 09:43:32 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 36 minutes 39 seconds
Total wall time used in DALTON: 6 minutes 39 seconds
Date and time (Linux) : Wed Oct 9 09:43:32 2019
Host name : nazare079.cluster
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