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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:00:57 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.00000000 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 1.0000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
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: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.640189 0.000000 1.000000 0.000000
IC 10.640189 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 47497.18 MHz ( 1.584335 cm-1)
@ Nuclear repulsion energy : 40.500000000000 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
-26.398767 -2.018553 -0.749297
Huckel EHT eigenvalues for symmetry : 2
-0.863517
Huckel EHT eigenvalues for symmetry : 3
-0.863517
Huckel EHT eigenvalues for symmetry : 5
-26.399299 -1.359688 -0.444796
Huckel EHT eigenvalues for symmetry : 6
-0.596483
Huckel EHT eigenvalues for symmetry : 7
-0.596483
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:00:57 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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
-Implicit frozen core calculation
-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 -198.229718085 3.28D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995516
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.530741701 6.37D-01 -3.01D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987665
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.547014360 1.74D-01 -1.63D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993606
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.548294023 3.66D-02 -1.28D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991722
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.548361123 3.86D-03 -6.71D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992008
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.548361862 4.63D-04 -7.39D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991983
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.548361876 4.09D-05 -1.41D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991984
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.548361876 3.87D-06 -1.09D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991983
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.548361876 3.28D-07 -9.66D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.548361876154 3.28D-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 -26.38264310 -2.08802006 -0.89502295 1.43111577 1.51767824
3.68797053 4.15511519 7.55685909
2 B3u -0.93983382 1.34936667 3.25744337
3 B2u -0.93983382 1.34936667 3.25744337
4 B1g 3.68797053
5 B1u -26.38184043 -1.36801306 0.55431247 1.32403012 2.39624428
4.06784617 5.58641949 8.36485864
6 B2g -0.55032276 1.49094111 4.90840546
7 B3g -0.55032276 1.49094111 4.90840546
8 Au 4.06784617
E(LUMO) : 0.55431247 au (symmetry 5)
- E(HOMO) : -0.55032276 au (symmetry 7)
------------------------------------------
gap : 1.10463522 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.548361876154
@ Nuclear repulsion: 40.500000000000
@ Electronic energy: -239.048361876154
@ Final gradient norm: 0.000000328069
Date and time (Linux) : Wed Oct 9 10:00:57 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7076 -0.0006 -0.0113 0.0154 -0.3922 0.0000 0.1478
2 F :s 0.0039 0.6426 0.2103 -0.0412 -1.6617 0.0000 0.6677
3 F :s -0.0012 -0.1121 0.1695 0.2650 2.0177 -0.0000 -0.5698
4 F :pz -0.0019 -0.2490 0.6773 -0.8324 -0.0452 -0.0000 -0.4667
5 F :pz 0.0015 0.0725 -0.0750 1.2115 -0.0221 0.0000 0.4928
6 F :dxx -0.0005 -0.0035 0.0034 -0.0245 -0.0763 -0.3471 0.2036
7 F :dyy -0.0005 -0.0035 0.0034 -0.0245 -0.0763 0.3471 0.2036
8 F :dzz -0.0008 0.0197 -0.0251 0.0614 -0.1484 -0.0000 -0.3570
Orbital 8
1 F :s 0.3663
2 F :s 2.7947
3 F :s -0.8812
4 F :pz -0.0178
5 F :pz -0.0426
6 F :dxx -0.5917
7 F :dyy -0.5917
8 F :dzz -0.4941
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6760 -0.9503 0.1226
2 F :px -0.0449 1.0586 -0.0277
3 F :dxz -0.0301 0.0352 0.6454
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6760 -0.9503 0.1226
2 F :py -0.0449 1.0586 -0.0277
3 F :dyz -0.0301 0.0352 0.6454
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6942
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7076 0.0019 0.0149 0.0105 0.5978 0.0000 -0.1901
2 F :s 0.0032 0.7078 -0.3613 -0.0203 2.3162 0.0000 -0.4545
3 F :s -0.0024 0.0816 -1.0405 -0.9217 -4.9966 -0.0000 2.2000
4 F :pz -0.0019 0.1870 0.6234 -0.9982 -0.0681 0.0000 -0.4605
5 F :pz 0.0019 -0.0504 0.8923 1.7521 1.6943 0.0000 -0.8847
6 F :dxx -0.0004 0.0021 -0.0007 0.0076 0.0976 0.3604 -0.3168
7 F :dyy -0.0004 0.0021 -0.0007 0.0076 0.0976 -0.3604 -0.3168
8 F :dzz -0.0003 -0.0078 0.0129 -0.0564 0.1151 0.0000 0.5364
Orbital 8
1 F :s 0.2904
2 F :s 2.5666
3 F :s 0.4365
4 F :pz 0.2155
5 F :pz -0.6534
6 F :dxx -0.6078
7 F :dyy -0.6078
8 F :dzz -0.7194
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7680 -0.9059 0.0126
2 F :px 0.0579 1.4729 -0.2565
3 F :dxz 0.0024 0.0120 0.8164
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7680 -0.9059 0.0126
2 F :py 0.0579 1.4729 -0.2565
3 F :dyz 0.0024 0.0120 0.8164
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7208
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 10:00:57 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3826
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3818
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -198.9080707577317924
Iter. 1: Coupled cluster CC2 energy : -198.9080426835327842
Iter. 2: Coupled cluster CC2 energy : -198.9093935873417252
Iter. 3: Coupled cluster CC2 energy : -198.9094809714624432
Iter. 4: Coupled cluster CC2 energy : -198.9094772437844370
Iter. 5: Coupled cluster CC2 energy : -198.9094770128199343
Iter. 6: Coupled cluster CC2 energy : -198.9094773110695087
Iter. 7: Coupled cluster CC2 energy : -198.9094773037658115
CC2 energy converged to within 0.10D-07 is -198.909477303766
Final 2-norm of the CC vector function: 1.83400473D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5483618762
Total MP2 energy: -198.9080707577
Total CC2 energy: -198.9094773038
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3188029052 35.8864525505
2 1.5026948137 40.8904059263
3 1.6074288819 43.7403648956
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.590674398570599
@@ 1 2 -197.406782490051853
@@ 1 3 -197.302048421863617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1774 %
Double Excitation Contribution : 3.8226 %
||T1||/||T2|| : 5.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.963686 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.080346 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.057298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196140
Printed all double excitations greater than 0.039103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2206 %
Double Excitation Contribution : 1.7794 %
||T1||/||T2|| : 7.4296
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 | 21 | | 0.688742 |
| 7 7 | 1 1 | 23 | | -0.688742 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.031587 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.031587 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.027508 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.027508 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.030324 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.030324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.026679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1629 %
Double Excitation Contribution : 3.8371 %
||T1||/||T2|| : 5.0061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.216435 |
| 2 2 | 1 1 | 11 | | -0.283108 |
| 3 3 | 1 1 | 13 | | -0.283108 |
| 6 6 | 1 1 | 21 | | 0.610336 |
| 7 7 | 1 1 | 23 | | 0.610336 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.047791 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.047791 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.054625 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.054625 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.065460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196125
Printed all double excitations greater than 0.039177
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2235226561 33.2937450856
2 1.3852766606 37.6952954476
3 1.4451376716 39.3241964175
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.685954647634730
@@ 1 2 -197.524200643204694
@@ 1 3 -197.464339632190587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2076 %
Double Excitation Contribution (+/-): 0.2084 % / 0.5840 %
||T1||/||T2|| : 11.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.945176 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.022887 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.017945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6111 %
Double Excitation Contribution (+/-): 0.1379 % / 0.2510 %
||T1||/||T2|| : 16.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.278489 |
| 3 3 | 1 1 | 13 | | 0.278489 |
| 5 5 | 1 1 | 15 | | -0.242694 |
| 6 6 | 1 1 | 21 | | 0.608422 |
| 7 7 | 1 1 | 23 | | 0.608422 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.002854 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003369 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003525 |
| 5 1 5 1 | 1 4 1 2 | 15 9 | (+) 114 | 0.002619 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.004827 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004121 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.004827 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004121 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.002565 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002625 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004745 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003677 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.006255 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003760 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002625 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.006255 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003760 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004745 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003677 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005336 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003483 |
| 6 5 6 5 | 1 4 1 1 | 21 18 | (+) 228 | -0.002577 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005336 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003483 |
| 7 5 7 5 | 1 4 1 1 | 23 18 | (+) 271 | 0.002577 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011010 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004619 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.005563 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.004239 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.003314 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004391 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.005042 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004214 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.003428 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004214 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003428 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.006335 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.004657 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (+) 482 | 0.002577 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004657 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003003 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003003 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004619 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.005563 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.004239 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.003314 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004391 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004214 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003428 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.005042 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004214 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.003428 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (+) 579 | 0.002577 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004657 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.006335 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.004657 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003003 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003003 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004990 |
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002705 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004990 |
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002705 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006607 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003482 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.005889 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.002621 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008536 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.002507 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.012218 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.008133 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.007431 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008105 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.002621 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008536 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.002507 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.012218 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.008133 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.007431 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008105 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003380 |
| 1 5 5 1 | 4 1 1 2 | 20 7 | (-) 943 | 0.002582 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.010473 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.002878 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.003181 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.010473 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.002878 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.003181 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.008290 |
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002979 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003218 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.010104 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003533 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.008812 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.002997 |
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002979 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003218 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.008812 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.002997 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.010104 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003533 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | (-) 995 | -0.002837 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | (-) 1040 | -0.002837 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.005693 |
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.003983 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002817 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002817 |
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.003757 |
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.003983 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002817 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002817 |
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.003757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.002495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5188 %
Double Excitation Contribution (+/-): 0.1566 % / 0.3246 %
||T1||/||T2|| : 14.3803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.231418 |
| 3 3 | 1 1 | 13 | | 0.231418 |
| 6 6 | 1 1 | 21 | | -0.666277 |
| 7 7 | 1 1 | 23 | | 0.666277 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.014087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199518
Printed all double excitations greater than 0.013874
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5213628922 14.1870059732
2 1.2772778254 34.7564976489
3 1.7249966699 46.9395471450
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.388114411538510
@@ 2 2 -197.632199478400850
@@ 2 3 -197.184480633887944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9376 %
Double Excitation Contribution : 2.0624 %
||T1||/||T2|| : 6.8910
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 | 13 | | 0.975169 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.039631 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034511 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034586 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.050990 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7721 %
Double Excitation Contribution : 3.2279 %
||T1||/||T2|| : 5.4754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.965154 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.043727 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.050682 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.045627 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.037302 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.043103 |
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.037865 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.052628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0543 %
Double Excitation Contribution : 1.9457 %
||T1||/||T2|| : 7.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.986541 |
+-----------------------------------------------------------------------------+
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.043176 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.053613 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.033959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027898
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4526144697 12.3162662350
2 1.2492959027 33.9950707998
3 1.6971491355 46.1817771866
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.456862834029408
@@ 2 2 -197.660181401083150
@@ 2 3 -197.212328168305532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3330 %
Double Excitation Contribution (+/-): 0.1954 % / 0.4716 %
||T1||/||T2|| : 12.2037
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 | 13 | | 0.979170 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.022820 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.016873 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024681 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9575 %
Double Excitation Contribution (+/-): 0.3235 % / 0.7190 %
||T1||/||T2|| : 9.7428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.966801 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.021777 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021105 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.022426 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.025773 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.021062 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.024662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3847 %
Double Excitation Contribution (+/-): 0.1884 % / 0.4269 %
||T1||/||T2|| : 12.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.968846 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.017921 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.017516 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.016616 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.021745 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.016561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015689
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5213628922 14.1870059732
2 1.2772778254 34.7564976489
3 1.7249966699 46.9395471450
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.388114411538510
@@ 3 2 -197.632199478400850
@@ 3 3 -197.184480633887915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9376 %
Double Excitation Contribution : 2.0624 %
||T1||/||T2|| : 6.8910
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 | 14 | | 0.975169 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.039631 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034586 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.050990 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038587 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7721 %
Double Excitation Contribution : 3.2279 %
||T1||/||T2|| : 5.4754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.965154 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.037302 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.045627 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.050682 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.043727 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.043103 |
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.037865 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.052628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0543 %
Double Excitation Contribution : 1.9457 %
||T1||/||T2|| : 7.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.986541 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.043176 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.053613 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.033959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027898
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4526144697 12.3162662350
2 1.2492959027 33.9950707998
3 1.6971491355 46.1817771866
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.456862834029408
@@ 3 2 -197.660181401083150
@@ 3 3 -197.212328168305532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3330 %
Double Excitation Contribution (+/-): 0.1954 % / 0.4716 %
||T1||/||T2|| : 12.2037
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 | 14 | | 0.979170 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.016873 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024681 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018831 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.022820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9575 %
Double Excitation Contribution (+/-): 0.3235 % / 0.7190 %
||T1||/||T2|| : 9.7428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.966801 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.022426 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021105 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.021777 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.025773 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.021062 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.024662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3847 %
Double Excitation Contribution (+/-): 0.1884 % / 0.4269 %
||T1||/||T2|| : 12.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.968846 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.017921 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.017516 |
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.016616 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.021745 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.016561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015689
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.271
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4913590345 40.5819436818
2 1.5026952211 40.8904170126
3 1.7148314032 46.6629361667
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.418118269301829
@@ 4 2 -197.406782082639126
@@ 4 3 -197.194645900607100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.5819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2937 %
Double Excitation Contribution : 1.7063 %
||T1||/||T2|| : 7.5898
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 | 10 | | 0.682452 |
| 7 6 | 1 1 | 8 | | -0.682452 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.029831 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.029831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9825 %
Double Excitation Contribution : 2.0175 %
||T1||/||T2|| : 6.9690
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 | 10 | | 0.687906 |
| 7 6 | 1 1 | 8 | | 0.687906 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.033384 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.031550 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0747 %
Double Excitation Contribution : 3.9253 %
||T1||/||T2|| : 4.9473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.678975 |
| 3 2 | 1 1 | 3 | | 0.678975 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.041486 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.061427 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.041046 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.041486 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.061427 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.041046 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.041486 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.041486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039625
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
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 1.4451379244 39.3242032962
2 1.4920524640 40.6008128598
3 1.6935337414 46.0833973107
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.464339379403839
@@ 4 2 -197.417424839748634
@@ 4 3 -197.215943562331717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5188 %
Double Excitation Contribution (+/-): 0.1567 % / 0.3246 %
||T1||/||T2|| : 14.3803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.231416 |
| 3 2 | 1 1 | 3 | | 0.231416 |
| 6 7 | 1 1 | 10 | | 0.666277 |
| 7 6 | 1 1 | 8 | | 0.666277 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004792 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004424 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003339 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008680 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005258 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004339 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005323 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.003896 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004792 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005323 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.003896 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004339 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005191 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003615 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.004929 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004424 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.003339 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008680 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005258 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.004929 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005191 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003615 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.002838 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.002838 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003072 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003978 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003072 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003887 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.006790 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003497 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006790 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003887 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003497 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.007964 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.003298 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007540 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004486 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006123 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.002832 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008312 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005754 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.003957 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004293 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.005682 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.002969 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.002832 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.002913 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002874 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004293 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.005682 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.002969 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.002913 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002874 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006123 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008312 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005754 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.003298 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007540 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.007964 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004486 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.003957 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003648 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003239 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003648 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003239 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013096 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.012780 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005245 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.005039 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007899 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008773 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003482 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009127 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010160 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004980 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011135 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004303 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011135 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006403 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.005039 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007899 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004303 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006403 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008773 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003482 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013096 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.012780 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009127 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010160 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005245 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004980 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003939 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002955 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005758 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003978 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009335 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003939 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005095 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.003788 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009335 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005095 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005758 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003978 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.003788 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.199518
Printed all double excitations greater than 0.002775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3190 %
Double Excitation Contribution (+/-): 0.2175 % / 0.4635 %
||T1||/||T2|| : 12.0768
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 | 10 | | -0.686188 |
| 7 6 | 1 1 | 8 | | 0.686188 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004987 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.005415 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.011729 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.007235 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004131 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.006042 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004131 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004987 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.006042 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004131 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004131 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005472 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003761 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003761 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.005415 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.011729 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007235 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003761 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.005472 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003761 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.016417 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.004955 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | 0.005221 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.003656 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.004955 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003656 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004996 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.008888 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003999 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.008888 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.004996 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.003999 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010256 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.004350 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008305 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005084 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006395 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009535 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005965 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004141 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004492 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.005946 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.004492 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005946 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006395 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.009535 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.005965 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | -0.004350 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.008305 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.010256 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005084 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.004141 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003682 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | 0.003682 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.015253 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015019 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005963 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | 0.005937 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.009056 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.009816 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.003968 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010571 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011670 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005688 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.013075 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.004901 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.013075 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008564 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.005937 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.009056 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004901 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008564 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.009816 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003968 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.015253 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.015019 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.010571 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.011670 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005963 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005688 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.005567 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.008788 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003503 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005469 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.012535 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.005567 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.007240 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.005255 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.012535 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007240 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.008788 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.003503 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005469 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.005255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3009 %
Double Excitation Contribution (+/-): 0.6286 % / 1.0705 %
||T1||/||T2|| : 7.6063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.667557 |
| 3 2 | 1 1 | 3 | | -0.667557 |
| 6 7 | 1 1 | 10 | | 0.214048 |
| 7 6 | 1 1 | 8 | | 0.214048 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.030611 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.030611 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.032084 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.032084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026070
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9807150509 26.6866140511
2 1.3425459371 36.5325333139
3 1.4517260898 39.5034763969
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.928762252846610
@@ 5 2 -197.566931366669053
@@ 5 3 -197.457751213976991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6696 %
Double Excitation Contribution : 2.3304 %
||T1||/||T2|| : 6.4739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.956382 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.072053 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.054354 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.037795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.030531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9738 %
Double Excitation Contribution : 2.0262 %
||T1||/||T2|| : 6.9536
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 | 22 | | -0.697177 |
| 3 7 | 1 1 | 24 | | 0.697177 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.034537 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.034537 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.041975 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.041975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0939 %
Double Excitation Contribution : 2.9061 %
||T1||/||T2|| : 5.7802
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 | 22 | | 0.618764 |
| 3 7 | 1 1 | 24 | | 0.618764 |
| 5 1 | 2 2 | 8 | | -0.355400 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.048963 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.048963 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042251 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.034700 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.034700 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034094
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8039921486 21.8777392568
2 1.2334425213 33.5636783469
3 1.2955497579 35.2537022265
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.105485155187324
@@ 5 2 -197.676034782506804
@@ 5 3 -197.613927545822577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5050 %
Double Excitation Contribution (+/-): 0.1489 % / 0.3461 %
||T1||/||T2|| : 14.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.976197 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4932 %
Double Excitation Contribution (+/-): 0.1908 % / 0.3160 %
||T1||/||T2|| : 14.0114
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 | 22 | | 0.678311 |
| 3 7 | 1 1 | 24 | | 0.678311 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.015742 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.015742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3412 %
Double Excitation Contribution (+/-): 0.2334 % / 0.4254 %
||T1||/||T2|| : 12.2793
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 | 22 | | -0.696763 |
| 3 7 | 1 1 | 24 | | 0.696763 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.016271 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.016271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016234
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8778472194 23.8874379658
2 1.4142271550 38.4830784760
3 1.4950378515 40.6820493855
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.031630084327730
@@ 6 2 -197.495250148723329
@@ 6 3 -197.414439452270130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9595 %
Double Excitation Contribution : 3.0405 %
||T1||/||T2|| : 5.6470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.970211 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.055465 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.077177 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.051026 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055321 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.047094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7286 %
Double Excitation Contribution : 2.2714 %
||T1||/||T2|| : 6.5594
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 | 14 | | 0.953178 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.045196 |
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.033655 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.040210 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.039172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7228 %
Double Excitation Contribution : 2.2772 %
||T1||/||T2|| : 6.5508
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 | 15 | | 0.957178 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.030391 |
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.035093 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.044286 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.045982 |
| 1 5 5 6 | 2 6 1 1 | 18 18 | 443 | -0.032157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030181
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8191634950 22.2905725931
2 1.3925565542 37.8933914303
3 1.4512481969 39.4904722697
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.090313808771668
@@ 6 2 -197.516920749571710
@@ 6 3 -197.458229106872466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1474 %
Double Excitation Contribution (+/-): 0.2256 % / 0.6270 %
||T1||/||T2|| : 10.7835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.977913 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.033793 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.024356 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.019171 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.026835 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022722 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3243 %
Double Excitation Contribution (+/-): 0.2061 % / 0.4696 %
||T1||/||T2|| : 12.1243
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 | 14 | | 0.948793 |
| 5 2 | 2 1 | 6 | | 0.279031 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.023267 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.017396 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.022997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2561 %
Double Excitation Contribution (+/-): 0.2591 % / 0.4848 %
||T1||/||T2|| : 11.5510
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 | 15 | | 0.964939 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 2 1 1 | 14 6 | (-) 139 | -0.017262 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.022212 |
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.022851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017250
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8778472194 23.8874379658
2 1.4142271550 38.4830784760
3 1.4950378515 40.6820493855
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.031630084327759
@@ 7 2 -197.495250148723329
@@ 7 3 -197.414439452270130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9595 %
Double Excitation Contribution : 3.0405 %
||T1||/||T2|| : 5.6470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.970211 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.055465 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.077177 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.051026 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055321 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.047094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7286 %
Double Excitation Contribution : 2.2714 %
||T1||/||T2|| : 6.5594
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 | 15 | | 0.953178 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.040210 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.045196 |
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.033655 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.039172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7228 %
Double Excitation Contribution : 2.2772 %
||T1||/||T2|| : 6.5508
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 | 16 | | 0.957178 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.044286 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.030391 |
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.035093 |
| 5 5 1 7 | 6 4 1 1 | 6 17 | 406 | -0.032157 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.045982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030181
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8191634950 22.2905725931
2 1.3925565542 37.8933914303
3 1.4512481969 39.4904722697
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.090313808771668
@@ 7 2 -197.516920749571710
@@ 7 3 -197.458229106872437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1474 %
Double Excitation Contribution (+/-): 0.2256 % / 0.6270 %
||T1||/||T2|| : 10.7835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.977913 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.033793 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.024356 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.019171 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.026835 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020907 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3243 %
Double Excitation Contribution (+/-): 0.2061 % / 0.4696 %
||T1||/||T2|| : 12.1243
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 | 15 | | 0.948793 |
| 5 3 | 2 1 | 7 | | 0.279031 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.017396 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.023267 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.022997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2561 %
Double Excitation Contribution (+/-): 0.2591 % / 0.4848 %
||T1||/||T2|| : 11.5510
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 | 16 | | 0.964939 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.022212 |
| 7 1 3 3 | 1 1 1 1 | 15 6 | (-) 140 | -0.017262 |
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.022851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017250
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3360125986 36.3547521299
2 1.3425455405 36.5325225231
3 1.8710478146 50.9138009572
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.573464705162479
@@ 8 2 -197.566931763223778
@@ 8 3 -197.038429489205072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0751 %
Double Excitation Contribution : 1.9249 %
||T1||/||T2|| : 7.1380
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 | 10 | | -0.696563 |
| 3 6 | 1 1 | 8 | | 0.696569 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.033999 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.033999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9738 %
Double Excitation Contribution : 2.0262 %
||T1||/||T2|| : 6.9536
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 | 10 | | 0.697168 |
| 3 6 | 1 1 | 8 | | 0.697186 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.034537 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.034537 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029849 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2019 %
Double Excitation Contribution : 3.7981 %
||T1||/||T2|| : 5.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.691875 |
| 7 2 | 1 1 | 3 | | -0.691656 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.057559 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.039539 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.039550 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.057536 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.042399 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.042410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038977
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2955498419 35.2537045116
2 1.3367167671 36.3739135306
3 1.8481105713 50.2896468193
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.613927461846970
@@ 8 2 -197.572760536623264
@@ 8 3 -197.061366732422186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3412 %
Double Excitation Contribution (+/-): 0.2334 % / 0.4254 %
||T1||/||T2|| : 12.2793
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 | 10 | | 0.696763 |
| 3 6 | 1 1 | 8 | | 0.696763 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009656 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009656 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005512 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005983 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005512 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005983 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003298 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003299 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.011609 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.012417 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012398 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012398 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007755 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007725 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007755 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.007725 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.016047 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.016046 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.011609 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.012417 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008175 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006772 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004710 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003956 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004633 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005602 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006772 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008175 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004633 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003956 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006339 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006339 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003729 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003587 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003729 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003587 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.012378 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.010091 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.003577 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.010091 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.006253 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012378 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008745 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.007387 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.007387 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011653 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008745 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005211 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004185 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004442 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004442 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005211 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004184 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004442 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.003577 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.006447 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003579 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.016199 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003498 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011311 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004999 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004387 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006492 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004204 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005230 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006021 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003686 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003693 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003502 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003437 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003608 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003818 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005462 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.004093 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.006447 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003579 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.016198 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011311 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.003497 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004999 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006492 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004204 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004387 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006021 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003686 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005230 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003502 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003693 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003608 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003437 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003819 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.004093 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005602 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004710 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.007339 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.006253 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.005884 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004442 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011653 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.004898 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004186 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | (-) 1171 | 0.003550 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | (-) 1219 | 0.003550 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.004898 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004186 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.005884 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.007339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2285 %
Double Excitation Contribution (+/-): 0.2742 % / 0.4973 %
||T1||/||T2|| : 11.3411
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 | 10 | | -0.700687 |
| 3 6 | 1 1 | 8 | | 0.700691 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.010177 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.010177 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005930 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.006674 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.005930 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.006674 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.012864 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.013737 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013090 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.013090 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008587 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008626 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008587 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008626 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.017114 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.017113 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.012864 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.013737 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008691 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007172 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004919 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.004338 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.005100 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.006122 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.007172 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008691 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.005100 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.004338 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006653 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006654 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004101 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.004030 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004101 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.004030 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.014812 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.010793 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.003555 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004081 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.010793 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.007195 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.014812 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.010170 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.006408 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.006407 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.012987 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.010170 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005478 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004639 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004613 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.004689 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.005478 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.004639 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.004613 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004081 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.006847 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003589 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.017231 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.004814 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011967 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | -0.003598 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005084 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004300 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.006785 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004300 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.003742 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006178 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003742 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003745 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.007851 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.006222 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.006848 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | 0.003589 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.017231 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.011967 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004812 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | 0.003598 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005084 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006785 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004300 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004300 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006179 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003742 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.003742 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003745 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.006226 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.006122 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.004919 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.007804 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.007196 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008171 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004689 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.012988 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.004042 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004152 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003555 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | (-) 1171 | 0.003619 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | (-) 1219 | -0.003619 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.004042 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.004151 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.008170 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.007804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.003513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4362 %
Double Excitation Contribution (+/-): 0.5670 % / 0.9968 %
||T1||/||T2|| : 7.9340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.696383 |
| 7 2 | 1 1 | 3 | | 0.696387 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.028280 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.029590 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.028280 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.029590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025010
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -198.9094773037658115
Iter. 1: Coupled cluster CCSD energy : -198.9123817948793089
Iter. 2: Coupled cluster CCSD energy : -198.9166563634615841
Iter. 3: Coupled cluster CCSD energy : -198.9167288976619261
Iter. 4: Coupled cluster CCSD energy : -198.9167763649125504
Iter. 5: Coupled cluster CCSD energy : -198.9167710651333607
Iter. 6: Coupled cluster CCSD energy : -198.9167677191093446
Iter. 7: Coupled cluster CCSD energy : -198.9167672398347690
Iter. 8: Coupled cluster CCSD energy : -198.9167671678463591
Iter. 9: Coupled cluster CCSD energy : -198.9167671618129702
CCSD energy converged to within 0.10D-07 is -198.916767161813
Final 2-norm of the CC vector function: 3.66869828D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5483618762
Total RSTAR energy: -198.9094773038
Total CCSD energy: -198.9167671618
+--------------------------------------------+
! 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: 1541
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 1.1744323288 31.9579293275
2 1.1744431355 31.9582233924
3 1.3224215404 35.9849206226
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.742334833014098
@@ 1 2 -197.742324026328163
@@ 1 3 -197.594345621441562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2792 %
Double Excitation Contribution : 98.7208 %
||T1||/||T2|| : 0.1138
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 | 21 | | -0.078833 |
| 7 7 | 1 1 | 23 | | 0.078833 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.641631 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.208064 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.641631 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.208064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.022620
Printed all double excitations greater than 0.198717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5437 %
Double Excitation Contribution : 75.4563 %
||T1||/||T2|| : 0.5703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.478305 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.556662 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.175210 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.556662 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.175210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.099083
Printed all double excitations greater than 0.173731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7847 %
Double Excitation Contribution : 13.2153 %
||T1||/||T2|| : 2.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.916402 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.162658 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.162658 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.122022 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.075218 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.101763 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.101763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.186317
Printed all double excitations greater than 0.072706
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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 1.2145192039 33.0487486873
2 1.3801396542 37.5555103943
3 1.4422895010 39.2466937550
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.702247957928876
@@ 1 2 -197.536627507595739
@@ 1 3 -197.474477660764904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9708 %
Double Excitation Contribution (+/-): 0.1894 % / 0.8398 %
||T1||/||T2|| : 9.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.946711 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.026822 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.020899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5507 %
Double Excitation Contribution (+/-): 0.1287 % / 0.3206 %
||T1||/||T2|| : 14.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.291740 |
| 3 3 | 1 1 | 13 | | 0.291740 |
| 5 5 | 1 1 | 15 | | -0.225787 |
| 6 6 | 1 1 | 21 | | 0.605260 |
| 7 7 | 1 1 | 23 | | 0.605260 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.003803 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003577 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003141 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005247 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004804 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005247 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004804 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004643 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002896 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005209 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003370 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007443 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003745 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002896 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007443 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003745 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005209 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003370 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003418 |
| 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002761 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005568 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003469 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003418 |
| 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002761 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005568 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003469 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012276 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005071 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004243 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.006978 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004239 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005460 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004194 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004670 |
| 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.002914 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004072 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004670 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004072 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010124 |
| 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002731 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005209 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005209 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.005353 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003621 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003621 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005071 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004243 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.006978 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004239 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005460 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004670 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004072 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004194 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004670 |
| 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.002914 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004072 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005209 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010124 |
| 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002731 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005209 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003621 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.005353 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003621 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005066 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005066 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007490 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003357 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006099 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008213 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.002705 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.010883 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.008849 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006702 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007820 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008213 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.002705 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.010883 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.008849 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006702 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007820 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003891 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.010648 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003025 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002699 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.010648 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003025 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002699 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006369 |
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002902 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003072 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.008589 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003159 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006641 |
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002902 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003072 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006641 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.008589 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003159 |
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.005979 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003156 |
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002717 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003326 |
| 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002764 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003326 |
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006694 |
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002756 |
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002756 |
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.005979 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003156 |
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002717 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003326 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003326 |
| 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002764 |
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006694 |
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002756 |
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199550
Printed all double excitations greater than 0.002681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4876 %
Double Excitation Contribution (+/-): 0.1224 % / 0.3900 %
||T1||/||T2|| : 13.9344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.248821 |
| 3 3 | 1 1 | 13 | | 0.248821 |
| 6 6 | 1 1 | 21 | | -0.659858 |
| 7 7 | 1 1 | 23 | | 0.659858 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.017248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014316
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.5203203921 14.1586381020
2 1.2720605316 34.6145278633
3 1.7179106818 46.7467276018
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.396446769701328
@@ 2 2 -197.644706630227432
@@ 2 3 -197.198856479979383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4122 %
Double Excitation Contribution : 2.5878 %
||T1||/||T2|| : 6.1353
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 | 13 | | 0.972122 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.047773 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.033004 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.033113 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.066742 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.039700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.032173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3834 %
Double Excitation Contribution : 4.6166 %
||T1||/||T2|| : 4.5455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.957269 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.054775 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.078006 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056786 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.055995 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.073351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195329
Printed all double excitations greater than 0.042972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3251 %
Double Excitation Contribution : 3.6749 %
||T1||/||T2|| : 5.1197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.976944 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040142 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.093697 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.050163 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.060113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038340
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.4501316964 12.2487065352
2 1.2435324221 33.8382385152
3 1.6887525918 45.9532956109
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.466635465435900
@@ 2 2 -197.673234739716662
@@ 2 3 -197.228014570019354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1638 % / 0.6081 %
||T1||/||T2|| : 11.3382
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 | 13 | | 0.977806 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027697 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.029309 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6923 %
Double Excitation Contribution (+/-): 0.2735 % / 1.0342 %
||T1||/||T2|| : 8.6873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.963334 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.028513 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029948 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.023583 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.025479 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.024144 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.035311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7637 %
Double Excitation Contribution (+/-): 0.1733 % / 1.0630 %
||T1||/||T2|| : 8.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.964481 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.032298 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.060076 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.023157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022238
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.5203203921 14.1586381020
2 1.2720605316 34.6145278633
3 1.7179106818 46.7467276018
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.396446769701356
@@ 3 2 -197.644706630227432
@@ 3 3 -197.198856479979383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4122 %
Double Excitation Contribution : 2.5878 %
||T1||/||T2|| : 6.1353
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 | 14 | | 0.972122 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.047773 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.033113 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.066742 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.039700 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.033004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.032173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3834 %
Double Excitation Contribution : 4.6166 %
||T1||/||T2|| : 4.5455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.957269 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.055995 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056786 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.078006 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.054775 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.073351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195329
Printed all double excitations greater than 0.042972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3251 %
Double Excitation Contribution : 3.6749 %
||T1||/||T2|| : 5.1197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.976944 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040142 |
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.050163 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.093697 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.060113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038340
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.4501316964 12.2487065352
2 1.2435324221 33.8382385152
3 1.6887525918 45.9532956109
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.466635465435900
@@ 3 2 -197.673234739716662
@@ 3 3 -197.228014570019354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1638 % / 0.6081 %
||T1||/||T2|| : 11.3382
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 | 14 | | 0.977806 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.029309 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019701 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6923 %
Double Excitation Contribution (+/-): 0.2735 % / 1.0342 %
||T1||/||T2|| : 8.6873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.963334 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.023583 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.025479 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029948 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.028513 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.024144 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.035311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7637 %
Double Excitation Contribution (+/-): 0.1733 % / 1.0630 %
||T1||/||T2|| : 8.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.964481 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.032298 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.060076 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.023157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022238
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 1.1744319383 31.9579187020
2 1.4897345845 40.5377401484
3 1.5032580890 40.9057334267
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.742335223496127
@@ 4 2 -197.427032577359569
@@ 4 3 -197.413509072806733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6795 %
Double Excitation Contribution : 99.3205 %
||T1||/||T2|| : 0.0827
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 | 10 | | -0.057456 |
| 7 6 | 1 1 | 8 | | -0.057456 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.935252 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.246092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.016486
Printed all double excitations greater than 0.199319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0605 %
Double Excitation Contribution : 1.9395 %
||T1||/||T2|| : 7.1106
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 | 10 | | 0.676166 |
| 7 6 | 1 1 | 8 | | -0.676166 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.029117 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.029117 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.027883 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.027883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0781 %
Double Excitation Contribution : 2.9219 %
||T1||/||T2|| : 5.7640
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 | 10 | | 0.679184 |
| 7 6 | 1 1 | 8 | | 0.679184 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.072306 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.039458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197056
Printed all double excitations greater than 0.034187
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 1.1426132766 31.0920888717
2 1.4422891238 39.2466834903
3 1.4908659378 40.5685258384
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.774153885257903
@@ 4 2 -197.474478037986927
@@ 4 3 -197.425901224034845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5046 %
Double Excitation Contribution (+/-): 0.1532 % / 97.3422 %
||T1||/||T2|| : 0.1603
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 | 10 | | 0.110271 |
| 7 6 | 1 1 | 8 | | -0.110271 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.935849 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.201153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.031652
Printed all double excitations greater than 0.197479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4876 %
Double Excitation Contribution (+/-): 0.1224 % / 0.3900 %
||T1||/||T2|| : 13.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.248821 |
| 3 2 | 1 1 | 3 | | 0.248821 |
| 6 7 | 1 1 | 10 | | 0.659858 |
| 7 6 | 1 1 | 8 | | 0.659858 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005386 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003791 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005697 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008482 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.003906 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004245 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004913 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004318 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004167 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003135 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005386 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004318 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004167 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004913 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007448 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003900 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005652 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003791 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005697 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008482 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.003906 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004245 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003135 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005652 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007448 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003900 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003557 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003557 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003523 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004041 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003523 |
| 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.003015 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004169 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.002880 |
| 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.003015 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004169 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.002880 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010507 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009493 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.003991 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006740 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003355 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003105 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.006599 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006061 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006002 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004198 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006574 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003714 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003340 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003355 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.003887 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003746 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003105 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004198 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006574 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003714 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003340 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.003887 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003746 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006740 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.006599 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006061 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009493 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010507 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.003991 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006002 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005338 |
| 5 6 3 1 | 6 1 1 1 | 11 1 | (-) 636 | -0.002962 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003127 |
| 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003106 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003860 |
| 7 5 1 2 | 1 1 1 1 | 1 5 | (-) 702 | 0.002962 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005338 |
| 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.002993 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003127 |
| 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.002993 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003860 |
| 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003106 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003305 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.002988 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003305 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.012072 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.012701 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005038 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003616 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007436 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007410 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.002885 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007622 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009876 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003448 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011558 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003817 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011558 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006243 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003616 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007436 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003817 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006243 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007410 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.002885 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.012072 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.012701 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007622 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009876 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005038 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003448 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.004248 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003070 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.010234 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004067 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.010234 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004067 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004248 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.002863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1381 %
Double Excitation Contribution (+/-): 0.1668 % / 0.6951 %
||T1||/||T2|| : 10.7252
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 | 10 | | -0.677852 |
| 7 6 | 1 1 | 8 | | 0.677852 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.034837 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.019360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018567
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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 0.9784883982 26.6260237487
2 1.3416528157 36.5082302438
3 1.4524259969 39.5225218388
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.938278763602653
@@ 5 2 -197.575114346135962
@@ 5 3 -197.464341164888992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9342 %
Double Excitation Contribution : 3.0658 %
||T1||/||T2|| : 5.6230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.952030 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.092892 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.059668 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5179 %
Double Excitation Contribution : 2.4821 %
||T1||/||T2|| : 6.2680
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 | 22 | | -0.694517 |
| 3 7 | 1 1 | 24 | | 0.694517 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.034768 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.034768 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045832 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6911 %
Double Excitation Contribution : 4.3089 %
||T1||/||T2|| : 4.7125
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 | 22 | | 0.611566 |
| 3 7 | 1 1 | 24 | | 0.611566 |
| 5 1 | 2 2 | 8 | | -0.356978 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.047868 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.047868 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042360 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042360 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.069657 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.069657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041516
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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 0.7989413272 21.7402994156
2 1.2295753072 33.4584460984
3 1.2918514898 35.1530672300
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.117825834614592
@@ 5 2 -197.687191854646585
@@ 5 3 -197.624915672056090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4123 %
Double Excitation Contribution (+/-): 0.1301 % / 0.4576 %
||T1||/||T2|| : 13.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.974722 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2433 %
Double Excitation Contribution (+/-): 0.1680 % / 0.5887 %
||T1||/||T2|| : 11.4523
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 | 22 | | 0.676135 |
| 3 7 | 1 1 | 24 | | 0.676135 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.032977 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.032977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5969 %
Double Excitation Contribution (+/-): 0.1923 % / 1.2108 %
||T1||/||T2|| : 8.3828
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 | 22 | | -0.693482 |
| 3 7 | 1 1 | 24 | | 0.693482 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.057807 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.057807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023691
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.8675003435 23.6058851483
2 1.4044568624 38.2172152885
3 1.4897464192 40.5380621885
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.049266818348940
@@ 6 2 -197.512310299434461
@@ 6 3 -197.427020742603531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7306 %
Double Excitation Contribution : 5.2694 %
||T1||/||T2|| : 4.2400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.958097 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075992 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.135347 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.059334 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.069581 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.046841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194659
Printed all double excitations greater than 0.045910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0201 %
Double Excitation Contribution : 3.9799 %
||T1||/||T2|| : 4.9119
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 | 14 | | 0.944401 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.072821 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.072436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.039899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4524 %
Double Excitation Contribution : 3.5476 %
||T1||/||T2|| : 5.2142
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 | 15 | | 0.946631 |
| 5 2 | 2 1 | 6 | | 0.200563 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.069314 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.042783 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.048907 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037670
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.8137203737 22.1424577288
2 1.3836012515 37.6497052473
3 1.4447532014 39.3137344522
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.103046788091291
@@ 6 2 -197.533165910337743
@@ 6 3 -197.472013960399153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8803 %
Double Excitation Contribution (+/-): 0.1716 % / 0.9481 %
||T1||/||T2|| : 9.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.975664 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.051907 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.028433 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.023488 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032975 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0076 %
Double Excitation Contribution (+/-): 0.1851 % / 0.8073 %
||T1||/||T2|| : 9.9880
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 | 14 | | 0.949192 |
| 5 2 | 2 1 | 6 | | 0.280645 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.038868 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.021692 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3952 %
Double Excitation Contribution (+/-): 0.2520 % / 1.3527 %
||T1||/||T2|| : 7.8304
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 | 15 | | 0.960367 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.079217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025336
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.8675003435 23.6058851483
2 1.4044568624 38.2172152885
3 1.4897464192 40.5380621885
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.049266818348940
@@ 7 2 -197.512310299434461
@@ 7 3 -197.427020742603531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7306 %
Double Excitation Contribution : 5.2694 %
||T1||/||T2|| : 4.2400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.958097 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075992 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.135347 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.059334 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.069581 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.046841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194659
Printed all double excitations greater than 0.045910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0201 %
Double Excitation Contribution : 3.9799 %
||T1||/||T2|| : 4.9119
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 | 15 | | 0.944401 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.072821 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.072436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.039899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4524 %
Double Excitation Contribution : 3.5476 %
||T1||/||T2|| : 5.2142
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 | 16 | | 0.946631 |
| 5 3 | 2 1 | 7 | | 0.200563 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.042783 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.069314 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.048907 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037670
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.8137203737 22.1424577288
2 1.3836012515 37.6497052473
3 1.4447532014 39.3137344522
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.103046788091291
@@ 7 2 -197.533165910337743
@@ 7 3 -197.472013960399153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8803 %
Double Excitation Contribution (+/-): 0.1716 % / 0.9481 %
||T1||/||T2|| : 9.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.975664 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.051907 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.028433 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.023488 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032975 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0076 %
Double Excitation Contribution (+/-): 0.1851 % / 0.8073 %
||T1||/||T2|| : 9.9880
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 | 15 | | 0.949192 |
| 5 3 | 2 1 | 7 | | 0.280645 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.038868 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.021692 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3952 %
Double Excitation Contribution (+/-): 0.2520 % / 1.3527 %
||T1||/||T2|| : 7.8304
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 | 16 | | 0.960367 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.079217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025336
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 1.3296132133 36.1806159989
2 1.3416528159 36.5082302503
3 1.3849755254 37.6871011442
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.587153948471610
@@ 8 2 -197.575114345894093
@@ 8 3 -197.531791636369462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7304 %
Double Excitation Contribution : 12.2696 %
||T1||/||T2|| : 2.6740
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 | 10 | | -0.658748 |
| 3 6 | 1 1 | 8 | | 0.658749 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.219146 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.219146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.187329
Printed all double excitations greater than 0.070056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5179 %
Double Excitation Contribution : 2.4821 %
||T1||/||T2|| : 6.2680
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 | 10 | | 0.694517 |
| 3 6 | 1 1 | 8 | | 0.694517 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.034768 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.034768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0104 %
Double Excitation Contribution : 87.9896 %
||T1||/||T2|| : 0.3695
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 | 10 | | -0.238024 |
| 3 6 | 1 1 | 8 | | 0.238024 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.644322 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.644322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.069312
Printed all double excitations greater than 0.187606
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 1.2918511755 35.1530586782
2 1.3337717843 36.2937764700
3 1.3874941909 37.7556375179
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.624915986327068
@@ 8 2 -197.582995377548770
@@ 8 3 -197.529272970903492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5969 %
Double Excitation Contribution (+/-): 0.1923 % / 1.2108 %
||T1||/||T2|| : 8.3828
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 | 10 | | 0.693483 |
| 3 6 | 1 1 | 8 | | 0.693483 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.057805 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.057805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1075 %
Double Excitation Contribution (+/-): 0.2350 % / 0.6575 %
||T1||/||T2|| : 10.5380
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 | 10 | | -0.698900 |
| 3 6 | 1 1 | 8 | | 0.698900 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009929 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.009929 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005321 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.006153 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.005321 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.006153 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.011926 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.014316 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012655 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.012655 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007266 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007609 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007266 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007609 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.017429 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.017429 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.011926 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.014316 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008538 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006136 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006136 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008538 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006440 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006440 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.015667 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.008519 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.003943 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.008519 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.005761 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.015667 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.004098 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.009075 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.004098 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010839 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.009075 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.004933 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.003930 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.003820 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.004184 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.004933 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.003930 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.003820 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.003943 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005169 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.005079 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.016279 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.016889 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | 0.005598 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010054 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | 0.005064 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | -0.004166 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005909 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004857 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005743 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004857 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004197 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.010123 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004197 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.004025 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003953 |
| 5 5 2 7 | 3 2 1 1 | 7 15 | (-) 548 | 0.003888 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003953 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.006713 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.008791 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.013497 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.011711 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | 0.004790 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.005169 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | 0.005079 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.016279 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.010054 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.016889 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.005064 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.005598 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | 0.004166 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005909 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005743 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004857 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004857 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.010123 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004197 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004197 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.004025 |
| 5 5 3 6 | 1 4 1 1 | 6 16 | (-) 927 | -0.003888 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003953 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003953 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.008791 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.011710 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | -0.004790 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011309 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.005761 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010613 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004184 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010839 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.004714 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | (-) 1171 | 0.004093 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004098 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | (-) 1219 | -0.004093 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004098 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.004714 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010613 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.011309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.003779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4631 %
Double Excitation Contribution (+/-): 0.1348 % / 87.4020 %
||T1||/||T2|| : 0.3773
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 | 10 | | 0.226926 |
| 3 6 | 1 1 | 8 | | 0.226926 |
| 6 3 | 1 1 | 5 | | 0.101755 |
| 7 2 | 1 1 | 3 | | 0.101755 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.642505 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.642505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.070606
Printed all double excitations greater than 0.187122
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -198.9167671618129702
Iter. 1: Coupled cluster CC3 energy : -198.9212727335283262
Iter. 2: Coupled cluster CC3 energy : -198.9211684580333497
Iter. 3: Coupled cluster CC3 energy : -198.9212739772802365
Iter. 4: Coupled cluster CC3 energy : -198.9212713562637589
Iter. 5: Coupled cluster CC3 energy : -198.9212698178442906
Iter. 6: Coupled cluster CC3 energy : -198.9212697187533934
Iter. 7: Coupled cluster CC3 energy : -198.9212697792525262
Iter. 8: Coupled cluster CC3 energy : -198.9212697746661433
CC3 energy converged to within 0.10D-07 is -198.921269774666
Final 2-norm of the CC vector function: 5.23477264D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5483618762
Total RSTAR energy: -198.9167671618
Total CC3 energy: -198.9212697747
+--------------------------------------------+
! 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: 1541
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= 1.322422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0398093444 28.2946515745
2 1.0574416243 28.7744503184
3 1.3092070236 35.6253353294
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.881460430306902
@@ 1 2 -197.863828150368619
@@ 1 3 -197.612062751070710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6222 %
Double Excitation Contribution : 99.3778 %
||T1||/||T2|| : 0.0791
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 | 21 | | -0.054258 |
| 7 7 | 1 1 | 23 | | 0.054258 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.653188 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209459 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.653188 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.015776
Printed all double excitations greater than 0.199377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6193 %
Double Excitation Contribution : 91.3807 %
||T1||/||T2|| : 0.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.279550 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.619659 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.197001 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.619659 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.197001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.058717
Printed all double excitations greater than 0.191187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7320 %
Double Excitation Contribution : 10.2680 %
||T1||/||T2|| : 2.9562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.930441 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.094287 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.094287 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.153159 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.088190 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.092935 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.092935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189454
Printed all double excitations greater than 0.064087
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= 1.309207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.040166 28.304365
2 1.057757 28.783036
3 1.309229 35.625942
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.612040467515186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6230 %
Double Excitation Contribution : 99.3770 %
||T1||/||T2|| : 0.0792
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 | 21 | | -0.054294 |
| 7 7 | 1 1 | 23 | | 0.054294 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.653144 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209485 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.653144 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.015786
Printed all double excitations greater than 0.199376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6366 %
Double Excitation Contribution : 91.3634 %
||T1||/||T2|| : 0.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.279842 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.619570 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.196998 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.619570 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.196998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.058776
Printed all double excitations greater than 0.191168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7315 %
Double Excitation Contribution : 10.2685 %
||T1||/||T2|| : 2.9561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.930441 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.094369 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.094369 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.153113 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.088170 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.092925 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.092925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189453
Printed all double excitations greater than 0.064089
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= 1.057757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046550 28.478071
2 1.063412 28.936912
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= 1.063412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046414 28.474381
2 1.063293 28.933669
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= 1.063293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046417 28.474456
2 1.063295 28.933732
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.857974644210685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6426 %
Double Excitation Contribution : 99.3574 %
||T1||/||T2|| : 0.0804
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 | 21 | | -0.055184 |
| 7 7 | 1 1 | 23 | | 0.055184 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.652387 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209819 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.652387 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.016032
Printed all double excitations greater than 0.199356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9583 %
Double Excitation Contribution : 91.0417 %
||T1||/||T2|| : 0.3137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.285112 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.617949 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.196828 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.617949 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.196828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.059861
Printed all double excitations greater than 0.190832
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046824 28.485533
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046815 28.485278
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.874455045048506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6439 %
Double Excitation Contribution : 99.3561 %
||T1||/||T2|| : 0.0805
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 | 21 | | -0.055240 |
| 7 7 | 1 1 | 23 | | 0.055240 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.652345 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209843 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.652345 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.016048
Printed all double excitations greater than 0.199355
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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= 1.442290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2150510726 33.0632215722
2 1.3796228846 37.5414483785
3 1.4416929706 39.2304613361
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.706218702029986
@@ 1 2 -197.541646890038464
@@ 1 3 -197.479576804056279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8668 %
Double Excitation Contribution (+/-): 0.2072 % / 0.9260 %
||T1||/||T2|| : 9.3406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.945803 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028650 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5098 %
Double Excitation Contribution (+/-): 0.1366 % / 0.3536 %
||T1||/||T2|| : 14.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.296409 |
| 3 3 | 1 1 | 13 | | 0.296409 |
| 5 5 | 1 1 | 15 | | -0.223894 |
| 6 6 | 1 1 | 21 | | 0.603036 |
| 7 7 | 1 1 | 23 | | 0.603036 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004037 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003688 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003368 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005235 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004739 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005235 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004739 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004180 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002824 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005476 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003382 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007468 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003945 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002824 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007468 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003945 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005476 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003382 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003505 |
| 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002826 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005685 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003511 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003505 |
| 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002826 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005685 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003511 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012452 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005146 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004509 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007332 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003007 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004835 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005622 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004302 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004717 |
| 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.003260 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004213 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004717 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004213 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010930 |
| 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002923 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005265 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005265 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.006582 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003738 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003738 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005146 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004509 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007332 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003007 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004835 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005622 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004717 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004213 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004302 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004717 |
| 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.003260 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004213 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005265 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010930 |
| 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002923 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005265 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003738 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.006582 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003738 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005022 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005022 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007997 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003505 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006347 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008371 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011694 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009711 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006922 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008124 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008371 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011694 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009711 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006922 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008124 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.004042 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.011953 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003190 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002808 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.011953 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003190 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002808 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006364 |
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002896 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003097 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009092 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003212 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007069 |
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002896 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003097 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007069 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009092 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003212 |
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006172 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003367 |
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002830 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003357 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003357 |
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.007156 |
| 1 5 6 2 | 1 1 1 1 | 14 5 | (-) 1167 | 0.002904 |
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002801 |
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002801 |
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006172 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003367 |
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002830 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003357 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003357 |
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.007156 |
| 1 5 7 3 | 1 1 1 1 | 15 6 | (-) 1372 | 0.002904 |
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002801 |
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.002801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4423 %
Double Excitation Contribution (+/-): 0.1372 % / 0.4205 %
||T1||/||T2|| : 13.3527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.256033 |
| 3 3 | 1 1 | 13 | | 0.256033 |
| 6 6 | 1 1 | 21 | | -0.656920 |
| 7 7 | 1 1 | 23 | | 0.656920 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.017519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014936
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= 1.441693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.215051 33.063213
2 1.379623 37.541445
3 1.441693 39.230456
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.479576991043672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8668 %
Double Excitation Contribution (+/-): 0.2072 % / 0.9260 %
||T1||/||T2|| : 9.3406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.945803 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028650 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5098 %
Double Excitation Contribution (+/-): 0.1366 % / 0.3536 %
||T1||/||T2|| : 14.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.296409 |
| 3 3 | 1 1 | 13 | | 0.296409 |
| 5 5 | 1 1 | 15 | | -0.223894 |
| 6 6 | 1 1 | 21 | | 0.603036 |
| 7 7 | 1 1 | 23 | | 0.603036 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004037 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003688 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003368 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005235 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004739 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005235 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004739 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004180 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002824 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005476 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003382 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007468 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003945 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002824 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007468 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003945 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005476 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003382 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003505 |
| 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002826 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005685 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003511 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003505 |
| 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002826 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005685 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003511 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012452 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005146 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004509 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007332 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003007 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004835 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005622 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004302 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004717 |
| 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.003260 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004213 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004717 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004213 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010930 |
| 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002923 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005265 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005265 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.006582 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003738 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003738 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005146 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004509 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007332 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003007 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004835 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005622 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004717 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004213 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004302 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004717 |
| 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.003260 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004213 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005265 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010930 |
| 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002923 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005265 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003738 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.006582 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003738 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005022 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005022 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007997 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003505 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006347 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008371 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011694 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009711 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006922 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008124 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008371 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011694 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009711 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006922 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008124 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.004042 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.011953 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003190 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002808 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.011953 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003190 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002808 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006364 |
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002896 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003097 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009092 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003212 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007069 |
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002896 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003097 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007069 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009092 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003212 |
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006172 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003367 |
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002830 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003357 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003357 |
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.007156 |
| 1 5 6 2 | 1 1 1 1 | 14 5 | (-) 1167 | 0.002904 |
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002801 |
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002801 |
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006172 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003367 |
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002830 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003357 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003357 |
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.007156 |
| 1 5 7 3 | 1 1 1 1 | 15 6 | (-) 1372 | 0.002904 |
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002801 |
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.002801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4423 %
Double Excitation Contribution (+/-): 0.1372 % / 0.4205 %
||T1||/||T2|| : 13.3527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.256033 |
| 3 3 | 1 1 | 13 | | 0.256033 |
| 6 6 | 1 1 | 21 | | -0.656920 |
| 7 7 | 1 1 | 23 | | 0.656920 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.017519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014936
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= 1.379623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.215061 33.063501
2 1.379632 37.541684
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.541638228276184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8679 %
Double Excitation Contribution (+/-): 0.2070 % / 0.9251 %
||T1||/||T2|| : 9.3452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.945804 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028636 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5103 %
Double Excitation Contribution (+/-): 0.1364 % / 0.3532 %
||T1||/||T2|| : 14.2553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.296370 |
| 3 3 | 1 1 | 13 | | 0.296370 |
| 5 5 | 1 1 | 15 | | -0.223965 |
| 6 6 | 1 1 | 21 | | 0.603044 |
| 7 7 | 1 1 | 23 | | 0.603044 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004037 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003686 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003367 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005234 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004738 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005234 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004738 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004187 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002824 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005470 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003382 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007463 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003940 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002824 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007463 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003940 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005470 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003382 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003506 |
| 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002826 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005683 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003510 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003506 |
| 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002826 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005683 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003510 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012447 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005145 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004504 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007331 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.002997 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004825 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005621 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004300 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004717 |
| 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.003258 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004212 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004717 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004212 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010927 |
| 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002923 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005264 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005264 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.006577 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003738 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003738 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005145 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004504 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007331 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.002997 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004825 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005621 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004717 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004212 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004300 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004717 |
| 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.003258 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004212 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005264 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010927 |
| 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002923 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005264 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003738 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.006577 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003738 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005018 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005018 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007994 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003505 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006348 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008368 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011686 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009702 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006920 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008120 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008368 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011686 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009702 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006920 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008120 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.004042 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.011934 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003189 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002803 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.011934 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003189 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002803 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006361 |
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002896 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003096 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009080 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003212 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007059 |
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002896 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003096 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007059 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009080 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003212 |
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006171 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003364 |
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002829 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003356 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003356 |
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.007154 |
| 1 5 6 2 | 1 1 1 1 | 14 5 | (-) 1167 | 0.002902 |
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002801 |
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002801 |
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006171 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003364 |
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002829 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003356 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003356 |
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.007154 |
| 1 5 7 3 | 1 1 1 1 | 15 6 | (-) 1372 | 0.002902 |
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002801 |
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.002799
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.215061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.215082 33.064077
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.706187282833952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8710 %
Double Excitation Contribution (+/-): 0.2064 % / 0.9226 %
||T1||/||T2|| : 9.3582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.945842 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028584 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021251
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.717911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5202677678 14.1572061222
2 1.2728326166 34.6355373653
3 1.7069686381 46.4489794444
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.401002006847108
@@ 2 2 -197.648437158065661
@@ 2 3 -197.214301136612676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1488 %
Double Excitation Contribution : 2.8512 %
||T1||/||T2|| : 5.8372
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 | 13 | | 0.970179 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049635 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034553 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034845 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.073912 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4266 %
Double Excitation Contribution : 5.5734 %
||T1||/||T2|| : 4.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.950499 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.059215 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.088018 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.064476 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.068392 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.082357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.9377 %
Double Excitation Contribution : 37.0623 %
||T1||/||T2|| : 1.3031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.787617 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.306843 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.481304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.158667
Printed all double excitations greater than 0.121758
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= 1.706969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520269 14.157233
2 1.272831 34.635489
3 1.707055 46.451343
Converged root to diff. -0.000087 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.214214289744007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1490 %
Double Excitation Contribution : 2.8510 %
||T1||/||T2|| : 5.8374
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 | 13 | | 0.970182 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049636 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034551 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034845 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.073899 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4289 %
Double Excitation Contribution : 5.5711 %
||T1||/||T2|| : 4.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.950516 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.059206 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.088007 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.064462 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.068362 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.082337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194349
Printed all double excitations greater than 0.047207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.2806 %
Double Excitation Contribution : 36.7194 %
||T1||/||T2|| : 1.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.789779 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.305149 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.478965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.159098
Printed all double excitations greater than 0.121193
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= 1.272831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520360 14.159719
2 1.272743 34.633092
Converged root to diff. 0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.648527029160732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1709 %
Double Excitation Contribution : 2.8291 %
||T1||/||T2|| : 5.8606
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 | 13 | | 0.970366 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049512 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034397 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034677 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.073346 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5245 %
Double Excitation Contribution : 5.4755 %
||T1||/||T2|| : 4.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.951231 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.058824 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.087025 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.063678 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.067085 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.081488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046800
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520523 14.164149
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520523 14.164148
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.400746891070384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2009 %
Double Excitation Contribution : 2.7991 %
||T1||/||T2|| : 5.8928
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 | 13 | | 0.970615 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049337 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034196 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034454 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.072575 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033461
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.688753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4503655617 12.2550703342
2 1.2444065958 33.8620259914
3 1.6744656176 45.5645272661
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.470904212971078
@@ 2 2 -197.676863178879387
@@ 2 3 -197.246804157096420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1517 %
Double Excitation Contribution (+/-): 0.1746 % / 0.6737 %
||T1||/||T2|| : 10.8111
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 | 13 | | 0.976695 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029256 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032781 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4240 %
Double Excitation Contribution (+/-): 0.3212 % / 1.2548 %
||T1||/||T2|| : 7.9027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.959306 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031544 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034117 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.025420 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.033199 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.026697 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.039843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4711 %
Double Excitation Contribution (+/-): 0.3980 % / 18.1309 %
||T1||/||T2|| : 2.0969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.872020 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.256960 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.310447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.180523
Printed all double excitations greater than 0.086090
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= 1.674466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450360 12.254920
2 1.244382 33.861366
3 1.674597 45.568114
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= 1.674597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450360 12.254922
2 1.244383 33.861372
3 1.674597 45.568103
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.246672765685446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1517 %
Double Excitation Contribution (+/-): 0.1746 % / 0.6736 %
||T1||/||T2|| : 10.8113
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 | 13 | | 0.976698 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029256 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032778 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4241 %
Double Excitation Contribution (+/-): 0.3212 % / 1.2547 %
||T1||/||T2|| : 7.9029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.959313 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031544 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034117 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.025419 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.033190 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.026695 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.039842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7193 %
Double Excitation Contribution (+/-): 0.3949 % / 17.8858 %
||T1||/||T2|| : 2.1143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.873406 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.255055 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.308343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.180797
Printed all double excitations greater than 0.085512
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= 1.244383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450437 12.257017
2 1.244310 33.859390
Converged root to diff. 0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.676960062187817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1586 %
Double Excitation Contribution (+/-): 0.1737 % / 0.6677 %
||T1||/||T2|| : 10.8557
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 | 13 | | 0.976817 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029111 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032484 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4512 %
Double Excitation Contribution (+/-): 0.3165 % / 1.2323 %
||T1||/||T2|| : 7.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.959754 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031260 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033703 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.025254 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.032394 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.026452 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.039407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024890
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450583 12.260988
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450583 12.260989
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.470686702959114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1684 %
Double Excitation Contribution (+/-): 0.1724 % / 0.6592 %
||T1||/||T2|| : 10.9199
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 | 13 | | 0.976986 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.028907 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032039 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018239
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.717911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5202677678 14.1572061222
2 1.2728326166 34.6355373653
3 1.7069686381 46.4489794444
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.401002006847108
@@ 3 2 -197.648437158065661
@@ 3 3 -197.214301136612647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1488 %
Double Excitation Contribution : 2.8512 %
||T1||/||T2|| : 5.8372
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 | 14 | | 0.970179 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049635 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034845 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.073912 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042525 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4266 %
Double Excitation Contribution : 5.5734 %
||T1||/||T2|| : 4.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.950499 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.068392 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.064476 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.088018 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.059215 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.082357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.9377 %
Double Excitation Contribution : 37.0623 %
||T1||/||T2|| : 1.3031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.787617 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.306843 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.481304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.158667
Printed all double excitations greater than 0.121758
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= 1.706969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520269 14.157233
2 1.272831 34.635489
3 1.707055 46.451343
Converged root to diff. -0.000087 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.214214289743978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1490 %
Double Excitation Contribution : 2.8510 %
||T1||/||T2|| : 5.8374
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 | 14 | | 0.970182 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049636 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034845 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.073899 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042524 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4289 %
Double Excitation Contribution : 5.5711 %
||T1||/||T2|| : 4.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.950516 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.068362 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.064462 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.088007 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.059206 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.082337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194349
Printed all double excitations greater than 0.047207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.2806 %
Double Excitation Contribution : 36.7194 %
||T1||/||T2|| : 1.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.789779 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.305149 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.478965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.159098
Printed all double excitations greater than 0.121193
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= 1.272831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520360 14.159719
2 1.272743 34.633092
Converged root to diff. 0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.648527029160732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1709 %
Double Excitation Contribution : 2.8291 %
||T1||/||T2|| : 5.8606
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 | 14 | | 0.970366 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049512 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034677 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.073346 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042304 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5245 %
Double Excitation Contribution : 5.4755 %
||T1||/||T2|| : 4.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.951231 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.067085 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.063678 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.087025 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.058824 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.081488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046800
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520523 14.164149
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520523 14.164148
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.400746891070384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2009 %
Double Excitation Contribution : 2.7991 %
||T1||/||T2|| : 5.8928
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 | 14 | | 0.970615 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049337 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034454 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.072575 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042001 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033461
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.688753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4503655617 12.2550703342
2 1.2444065958 33.8620259914
3 1.6744656176 45.5645272661
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.470904212971078
@@ 3 2 -197.676863178879387
@@ 3 3 -197.246804157096420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1517 %
Double Excitation Contribution (+/-): 0.1746 % / 0.6737 %
||T1||/||T2|| : 10.8111
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 | 14 | | 0.976695 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032781 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021019 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4240 %
Double Excitation Contribution (+/-): 0.3212 % / 1.2548 %
||T1||/||T2|| : 7.9027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.959306 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.025420 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.033199 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034117 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031544 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.026697 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.039843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4711 %
Double Excitation Contribution (+/-): 0.3980 % / 18.1309 %
||T1||/||T2|| : 2.0969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.872020 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.256960 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.310447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.180523
Printed all double excitations greater than 0.086090
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= 1.674466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450360 12.254920
2 1.244382 33.861366
3 1.674597 45.568114
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= 1.674597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450360 12.254922
2 1.244383 33.861372
3 1.674597 45.568103
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.246672765685446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1517 %
Double Excitation Contribution (+/-): 0.1746 % / 0.6736 %
||T1||/||T2|| : 10.8113
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 | 14 | | 0.976698 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032778 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021019 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4241 %
Double Excitation Contribution (+/-): 0.3212 % / 1.2547 %
||T1||/||T2|| : 7.9029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.959313 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.025419 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.033190 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034117 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031544 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.026695 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.039842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7193 %
Double Excitation Contribution (+/-): 0.3949 % / 17.8858 %
||T1||/||T2|| : 2.1143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.873406 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.255055 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.308343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.180797
Printed all double excitations greater than 0.085512
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= 1.244383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450437 12.257017
2 1.244310 33.859390
Converged root to diff. 0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.676960062187817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1586 %
Double Excitation Contribution (+/-): 0.1737 % / 0.6677 %
||T1||/||T2|| : 10.8557
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 | 14 | | 0.976817 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032484 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020917 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4512 %
Double Excitation Contribution (+/-): 0.3165 % / 1.2323 %
||T1||/||T2|| : 7.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.959754 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.025254 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.032394 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033703 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031260 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.026452 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.039407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024890
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450583 12.260988
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450583 12.260989
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.470686702959114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1684 %
Double Excitation Contribution (+/-): 0.1724 % / 0.6592 %
||T1||/||T2|| : 10.9199
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 | 14 | | 0.976986 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032039 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020766 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.028907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018239
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.503258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0347222370 28.1562243409
2 1.4895726648 40.5333340894
3 1.5024128130 40.8827322954
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.886547537690547
@@ 4 2 -197.431697109906708
@@ 4 3 -197.418856961706695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3204 %
Double Excitation Contribution : 99.6796 %
||T1||/||T2|| : 0.0567
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 | 10 | | -0.038911 |
| 7 6 | 1 1 | 8 | | -0.038911 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.950494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.011321
Printed all double excitations greater than 0.199679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8939 %
Double Excitation Contribution : 2.1061 %
||T1||/||T2|| : 6.8177
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 | 10 | | 0.673086 |
| 7 6 | 1 1 | 8 | | -0.673086 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.031700 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031700 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.031958 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9747 %
Double Excitation Contribution : 3.0253 %
||T1||/||T2|| : 5.6617
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 | 10 | | 0.676615 |
| 7 6 | 1 1 | 8 | | 0.676615 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.056448 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.037256 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.036837 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.036837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.034787
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= 1.502413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.034747 28.156900
2 1.489572 40.533327
3 1.502413 40.882728
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.418857107482296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3205 %
Double Excitation Contribution : 99.6795 %
||T1||/||T2|| : 0.0567
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 | 10 | | -0.038913 |
| 7 6 | 1 1 | 8 | | -0.038913 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.950494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.011322
Printed all double excitations greater than 0.199679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8939 %
Double Excitation Contribution : 2.1061 %
||T1||/||T2|| : 6.8177
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 | 10 | | 0.673086 |
| 7 6 | 1 1 | 8 | | -0.673086 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.031700 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031700 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.031958 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9747 %
Double Excitation Contribution : 3.0253 %
||T1||/||T2|| : 5.6617
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 | 10 | | 0.676615 |
| 7 6 | 1 1 | 8 | | 0.676615 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.056450 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.037257 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.036837 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.036837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034787
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= 1.489572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.035122 28.167112
2 1.489573 40.533334
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.431697097869346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3210 %
Double Excitation Contribution : 99.6790 %
||T1||/||T2|| : 0.0567
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 | 10 | | -0.038947 |
| 7 6 | 1 1 | 8 | | -0.038947 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.950434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.011331
Printed all double excitations greater than 0.199679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8944 %
Double Excitation Contribution : 2.1056 %
||T1||/||T2|| : 6.8186
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 | 10 | | 0.673091 |
| 7 6 | 1 1 | 8 | | -0.673091 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.031691 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031691 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.031947 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029021
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.035122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.047093 28.492860
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.047093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046807 28.485080
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046814 28.485267
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.874455445264601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3406 %
Double Excitation Contribution : 99.6594 %
||T1||/||T2|| : 0.0585
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 | 10 | | -0.040175 |
| 7 6 | 1 1 | 8 | | -0.040175 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.948702 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.200483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.011672
Printed all double excitations greater than 0.199659
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.490866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9952369199 27.0817742073
2 1.4416896966 39.2303722450
3 1.4898827162 40.5417710185
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.926032854768238
@@ 4 2 -197.479580078092795
@@ 4 3 -197.431387058459848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1361 %
Double Excitation Contribution (+/-): 0.1493 % / 98.7146 %
||T1||/||T2|| : 0.1072
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 | 10 | | 0.073189 |
| 7 6 | 1 1 | 8 | | -0.073189 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.955300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.021317
Printed all double excitations greater than 0.198861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4418 %
Double Excitation Contribution (+/-): 0.1374 % / 0.4208 %
||T1||/||T2|| : 13.3466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.256105 |
| 3 2 | 1 1 | 3 | | 0.256105 |
| 6 7 | 1 1 | 10 | | 0.656890 |
| 7 6 | 1 1 | 8 | | 0.656890 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005458 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004012 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.006025 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009846 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.004597 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004422 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004961 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004425 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004205 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003179 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005458 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004425 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004961 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008075 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003930 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005707 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004012 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.006025 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.009846 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.004597 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004422 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003179 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005707 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008075 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003930 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003065 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003677 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003065 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003677 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003574 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004106 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003574 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003013 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004475 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004475 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003013 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010722 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009746 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004001 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006804 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003374 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003152 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007018 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006196 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006192 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004034 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006534 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003765 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003364 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003374 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004052 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003800 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003152 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004034 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006534 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003765 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003364 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004052 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003800 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006804 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007018 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006196 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009746 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010722 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004001 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006192 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005536 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003183 |
| 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003121 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003899 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005536 |
| 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.003171 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003183 |
| 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.003171 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003899 |
| 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003121 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003393 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003061 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003393 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013184 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013753 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005100 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003694 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007621 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007637 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007915 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010204 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003462 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011960 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003869 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011960 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006255 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003694 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007621 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003869 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006255 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007637 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013184 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013753 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007915 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010204 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005100 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003462 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003073 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005026 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003447 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011600 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003073 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004252 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011600 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004252 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005026 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0709 %
Double Excitation Contribution (+/-): 0.1948 % / 0.7343 %
||T1||/||T2|| : 10.3261
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 | 10 | | -0.675107 |
| 7 6 | 1 1 | 8 | | 0.675107 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.027367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019278
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= 1.489883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.995268 27.082631
2 1.441689 39.230364
3 1.489882 40.541758
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.431387522614671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1362 %
Double Excitation Contribution (+/-): 0.1493 % / 98.7144 %
||T1||/||T2|| : 0.1072
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 | 10 | | 0.073195 |
| 7 6 | 1 1 | 8 | | -0.073195 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.955299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.021319
Printed all double excitations greater than 0.198861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4418 %
Double Excitation Contribution (+/-): 0.1374 % / 0.4208 %
||T1||/||T2|| : 13.3466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.256105 |
| 3 2 | 1 1 | 3 | | 0.256105 |
| 6 7 | 1 1 | 10 | | 0.656890 |
| 7 6 | 1 1 | 8 | | 0.656890 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005458 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004012 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.006025 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009846 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.004597 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004422 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004961 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004425 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004205 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003179 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005458 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004425 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004961 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008075 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003930 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005707 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004012 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.006025 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.009846 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.004597 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004422 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003179 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005707 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008075 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003930 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003065 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003677 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003065 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003677 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003574 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004106 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003574 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003013 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004475 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004475 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003013 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010722 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009746 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004001 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006804 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003374 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003152 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007018 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006196 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006192 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004034 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006534 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003765 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003364 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003374 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004052 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003800 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003152 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004034 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006534 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003765 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003364 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004052 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003800 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006804 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007018 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006196 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009746 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010722 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004001 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006192 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005536 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003183 |
| 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003121 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003899 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005536 |
| 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.003171 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003183 |
| 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.003171 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003899 |
| 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003121 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003393 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003061 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003393 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013184 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013753 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005100 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003694 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007621 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007637 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007915 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010204 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003462 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011960 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003869 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011960 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006255 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003694 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007621 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003869 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006255 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007637 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013184 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013753 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007915 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010204 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005100 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003462 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003073 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005026 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003447 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011600 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003073 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004252 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011600 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004252 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005026 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0709 %
Double Excitation Contribution (+/-): 0.1948 % / 0.7343 %
||T1||/||T2|| : 10.3261
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 | 10 | | -0.675107 |
| 7 6 | 1 1 | 8 | | 0.675107 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.027369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019278
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= 1.441689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.996794 27.124143
2 1.441695 39.230519
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.479574692455827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.1241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1448 %
Double Excitation Contribution (+/-): 0.1494 % / 98.7058 %
||T1||/||T2|| : 0.1076
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 | 10 | | 0.073487 |
| 7 6 | 1 1 | 8 | | -0.073487 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.955070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.021399
Printed all double excitations greater than 0.198852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4423 %
Double Excitation Contribution (+/-): 0.1372 % / 0.4205 %
||T1||/||T2|| : 13.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.256065 |
| 3 2 | 1 1 | 3 | | 0.256065 |
| 6 7 | 1 1 | 10 | | 0.656908 |
| 7 6 | 1 1 | 8 | | 0.656908 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005457 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004009 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.006024 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009833 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.004589 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004418 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004960 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004423 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004205 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003179 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005457 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004423 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004960 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008072 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003929 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005707 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004009 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.006024 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.009833 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.004589 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004418 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003179 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005707 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008072 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003929 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003063 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003676 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003063 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003676 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003574 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004106 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003574 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003010 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004469 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004469 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003010 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010719 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009741 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.003999 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006801 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003373 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003151 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007012 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006192 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006194 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004035 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006533 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003763 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003364 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003373 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004049 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003799 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003151 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004035 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006533 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003763 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003364 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004049 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003799 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006801 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007012 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006192 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009741 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010719 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.003999 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006194 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005534 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003182 |
| 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003121 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003898 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005534 |
| 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.003171 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003182 |
| 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.003171 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003898 |
| 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003121 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003392 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003060 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003392 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013171 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013742 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005098 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003693 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007618 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007631 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007912 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010200 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003460 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011954 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003867 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011954 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006253 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003693 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007618 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003867 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006253 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007631 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013171 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013742 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007912 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010200 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005098 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003460 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003069 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005020 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003443 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011586 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003069 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004248 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011586 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004248 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005020 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002987
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.009365 27.466225
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.009365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.009045 27.457505
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.009045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.009053 27.457726
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.912216888821632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2193 %
Double Excitation Contribution (+/-): 0.1493 % / 98.6314 %
||T1||/||T2|| : 0.1111
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 | 10 | | 0.075965 |
| 7 6 | 1 1 | 8 | | -0.075965 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.953260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.022084
Printed all double excitations greater than 0.198777
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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= 1.452426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9755411394 26.5458247574
2 1.3411006299 36.4932045047
3 1.4493090289 39.4377048247
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.945728635246780
@@ 5 2 -197.580169144754592
@@ 5 3 -197.471960745754387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5711 %
Double Excitation Contribution : 3.4289 %
||T1||/||T2|| : 5.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.951717 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.102631 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.064057 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8190 %
Double Excitation Contribution : 3.1810 %
||T1||/||T2|| : 5.5169
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 | 22 | | -0.691433 |
| 3 7 | 1 1 | 24 | | 0.691433 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.038389 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038389 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047994 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047994 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.050186 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.050186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8229 %
Double Excitation Contribution : 8.1771 %
||T1||/||T2|| : 3.3510
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 | 22 | | 0.600627 |
| 3 7 | 1 1 | 24 | | 0.600627 |
| 5 1 | 1 1 | 1 | | -0.203667 |
| 5 1 | 2 2 | 8 | | -0.333229 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.142019 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.142019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191649
Printed all double excitations greater than 0.057191
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= 1.449309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975544 26.545899
2 1.341100 36.493184
3 1.449312 39.437794
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.471957451987635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5711 %
Double Excitation Contribution : 3.4289 %
||T1||/||T2|| : 5.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.951716 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.102631 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.064057 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8190 %
Double Excitation Contribution : 3.1810 %
||T1||/||T2|| : 5.5169
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 | 22 | | -0.691433 |
| 3 7 | 1 1 | 24 | | 0.691433 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.038389 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038389 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047994 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047994 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.050186 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.050186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8229 %
Double Excitation Contribution : 8.1771 %
||T1||/||T2|| : 3.3510
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 | 22 | | 0.600627 |
| 3 7 | 1 1 | 24 | | 0.600627 |
| 5 1 | 1 1 | 1 | | -0.203667 |
| 5 1 | 2 2 | 8 | | -0.333230 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.142019 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.142019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191649
Printed all double excitations greater than 0.057191
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= 1.341100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975650 26.548781
2 1.341117 36.493659
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.580152442525531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5789 %
Double Excitation Contribution : 3.4211 %
||T1||/||T2|| : 5.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.951728 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.102430 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.063967 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8490 %
Double Excitation Contribution : 3.1510 %
||T1||/||T2|| : 5.5440
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 | 22 | | -0.691554 |
| 3 7 | 1 1 | 24 | | 0.691554 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.038305 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038305 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047927 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047927 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.049169 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.049169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035502
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.975650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975979 26.557738
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.975979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975979 26.557732
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.945291061952474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6030 %
Double Excitation Contribution : 3.3970 %
||T1||/||T2|| : 5.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.951757 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.101802 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.063703 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036862
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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= 1.291851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7980585481 21.7162777755
2 1.2270843843 33.3906646394
3 1.2708929922 34.5827575004
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.123211226526792
@@ 5 2 -197.694185390359962
@@ 5 3 -197.650376782471369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3719 %
Double Excitation Contribution (+/-): 0.1364 % / 0.4917 %
||T1||/||T2|| : 12.5777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.974052 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6918 %
Double Excitation Contribution (+/-): 0.1932 % / 2.1150 %
||T1||/||T2|| : 6.5057
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 | 22 | | 0.671032 |
| 3 7 | 1 1 | 24 | | 0.671032 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.089361 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.089361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.5130 %
Double Excitation Contribution (+/-): 0.2301 % / 34.2569 %
||T1||/||T2|| : 1.3783
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 | 22 | | -0.568419 |
| 3 7 | 1 1 | 24 | | 0.568419 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.398931 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.398931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.161880
Printed all double excitations greater than 0.117451
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= 1.270893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.798065 21.716447
2 1.227078 33.390500
3 1.271125 34.589072
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= 1.271125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.798065 21.716445
2 1.227078 33.390502
3 1.271124 34.589042
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.650145842374769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3719 %
Double Excitation Contribution (+/-): 0.1364 % / 0.4917 %
||T1||/||T2|| : 12.5777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.974052 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6918 %
Double Excitation Contribution (+/-): 0.1932 % / 2.1150 %
||T1||/||T2|| : 6.5057
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 | 22 | | 0.671032 |
| 3 7 | 1 1 | 24 | | 0.671032 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.089361 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.089361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9599 %
Double Excitation Contribution (+/-): 0.2302 % / 33.8099 %
||T1||/||T2|| : 1.3920
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 | 22 | | -0.570323 |
| 3 7 | 1 1 | 24 | | 0.570323 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.396268 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.396268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.162431
Printed all double excitations greater than 0.116688
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= 1.227078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.798096 21.717303
2 1.227147 33.392382
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.694122276844524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3723 %
Double Excitation Contribution (+/-): 0.1363 % / 0.4913 %
||T1||/||T2|| : 12.5823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.974058 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7473 %
Double Excitation Contribution (+/-): 0.1928 % / 2.0600 %
||T1||/||T2|| : 6.5871
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 | 22 | | 0.671201 |
| 3 7 | 1 1 | 24 | | 0.671201 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.087927 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.087927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030018
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.798096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.798325 21.723519
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.798325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.798325 21.723518
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.122945159681706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3752 %
Double Excitation Contribution (+/-): 0.1359 % / 0.4890 %
||T1||/||T2|| : 12.6111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.974120 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015809
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.489746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8660721319 23.5670215336
2 1.4038777529 38.2014569190
3 1.4678263911 39.9415878828
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.055197642803705
@@ 6 2 -197.517392021728540
@@ 6 3 -197.453443383525865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3760 %
Double Excitation Contribution : 6.6240 %
||T1||/||T2|| : 3.7546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.950566 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080813 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.165408 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.066278 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.075347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193263
Printed all double excitations greater than 0.051474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8771 %
Double Excitation Contribution : 5.1229 %
||T1||/||T2|| : 4.3035
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 | 14 | | 0.939746 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.081481 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093537 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.051484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3439 %
Double Excitation Contribution : 90.6561 %
||T1||/||T2|| : 0.3210
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 | 15 | | 0.258917 |
| 5 2 | 1 1 | 5 | | 0.153341 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.906854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.061136
Printed all double excitations greater than 0.190427
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= 1.467826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866080 23.567240
2 1.403882 38.201576
3 1.468297 39.954396
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= 1.468297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866080 23.567238
2 1.403882 38.201578
3 1.468287 39.954118
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.452982914782666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3825 %
Double Excitation Contribution : 6.6175 %
||T1||/||T2|| : 3.7565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.950604 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080795 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.165266 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.066253 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.075326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193269
Printed all double excitations greater than 0.051449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8835 %
Double Excitation Contribution : 5.1165 %
||T1||/||T2|| : 4.3064
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 | 14 | | 0.939761 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.081480 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093456 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.051458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194816
Printed all double excitations greater than 0.045239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5646 %
Double Excitation Contribution : 90.4354 %
||T1||/||T2|| : 0.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.263113 |
| 5 2 | 1 1 | 5 | | 0.153307 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.905740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.061853
Printed all double excitations greater than 0.190195
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= 1.403882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866102 23.567824
2 1.403890 38.201798
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.517379495232177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4020 %
Double Excitation Contribution : 6.5980 %
||T1||/||T2|| : 3.7625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.950715 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080744 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.164853 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.066166 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.075240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193289
Printed all double excitations greater than 0.051373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9064 %
Double Excitation Contribution : 5.0936 %
||T1||/||T2|| : 4.3165
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 | 14 | | 0.939886 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.081404 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093049 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.051228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045138
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866282 23.572742
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866282 23.572741
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 -198.054987466249173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5436 %
Double Excitation Contribution : 6.4564 %
||T1||/||T2|| : 3.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.951525 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080372 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.161822 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.065543 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.074635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193436
Printed all double excitations greater than 0.050819
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.444753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8134843324 22.1360347179
2 1.3831983774 37.6387424864
3 1.3978279773 38.0368341488
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.107785442257864
@@ 6 2 -197.538071397252480
@@ 6 3 -197.523441797400039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6384 %
Double Excitation Contribution (+/-): 0.1818 % / 1.1798 %
||T1||/||T2|| : 8.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.973683 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064927 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031793 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024401 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035847 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5271 %
Double Excitation Contribution (+/-): 0.2141 % / 1.2588 %
||T1||/||T2|| : 8.1788
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 | 14 | | 0.940318 |
| 5 2 | 2 1 | 6 | | 0.286713 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.058803 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.036439 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8820 %
Double Excitation Contribution (+/-): 1.2913 % / 72.8267 %
||T1||/||T2|| : 0.5909
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 | 14 | | -0.166156 |
| 1 6 | 2 1 | 15 | | 0.430886 |
| 5 2 | 1 1 | 5 | | 0.176141 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.816627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.101749
Printed all double excitations greater than 0.172184
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= 1.397828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813491 22.136211
2 1.383214 37.639160
3 1.398895 38.065857
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= 1.398895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813491 22.136230
2 1.383214 37.639178
3 1.398874 38.065309
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.522395356648929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6410 %
Double Excitation Contribution (+/-): 0.1817 % / 1.1773 %
||T1||/||T2|| : 8.5197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.973705 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064783 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031764 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024393 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035829 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5735 %
Double Excitation Contribution (+/-): 0.2139 % / 1.2126 %
||T1||/||T2|| : 8.3127
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 | 14 | | 0.940898 |
| 5 2 | 2 1 | 6 | | 0.286640 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.054532 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.037108 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.3134 %
Double Excitation Contribution (+/-): 1.2846 % / 72.4020 %
||T1||/||T2|| : 0.5976
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 | 14 | | -0.155852 |
| 1 6 | 2 1 | 15 | | 0.439289 |
| 5 2 | 1 1 | 5 | | 0.175993 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.814235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.102593
Printed all double excitations greater than 0.171682
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= 1.383214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813478 22.135870
2 1.383204 37.638884
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.538066179869787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6410 %
Double Excitation Contribution (+/-): 0.1817 % / 1.1773 %
||T1||/||T2|| : 8.5197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.973706 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064782 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031764 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024393 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035829 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5735 %
Double Excitation Contribution (+/-): 0.2139 % / 1.2126 %
||T1||/||T2|| : 8.3127
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 | 14 | | 0.940898 |
| 5 2 | 2 1 | 6 | | 0.286643 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.054533 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.037108 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023887
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813580 22.138629
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813580 22.138631
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 -198.107690024188798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution (+/-): 0.1806 % / 1.1488 %
||T1||/||T2|| : 8.6152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.973966 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.063247 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031426 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024313 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035486 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.489746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8660721319 23.5670215336
2 1.4038777529 38.2014569190
3 1.4678263911 39.9415878828
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.055197642803705
@@ 7 2 -197.517392021728540
@@ 7 3 -197.453443383525865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3760 %
Double Excitation Contribution : 6.6240 %
||T1||/||T2|| : 3.7546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.950566 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080813 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.165408 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.066278 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.075347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193263
Printed all double excitations greater than 0.051474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8771 %
Double Excitation Contribution : 5.1229 %
||T1||/||T2|| : 4.3035
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 | 15 | | 0.939746 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.081481 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093537 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.051484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3439 %
Double Excitation Contribution : 90.6561 %
||T1||/||T2|| : 0.3210
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 | 16 | | 0.258917 |
| 5 3 | 1 1 | 6 | | 0.153341 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.906854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.061136
Printed all double excitations greater than 0.190427
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= 1.467826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866080 23.567240
2 1.403882 38.201576
3 1.468297 39.954396
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= 1.468297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866080 23.567238
2 1.403882 38.201578
3 1.468287 39.954118
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.452982914782666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3825 %
Double Excitation Contribution : 6.6175 %
||T1||/||T2|| : 3.7565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.950604 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080795 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.165266 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.066253 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.075326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193269
Printed all double excitations greater than 0.051449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8835 %
Double Excitation Contribution : 5.1165 %
||T1||/||T2|| : 4.3064
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 | 15 | | 0.939761 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.081480 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093456 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.051458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194816
Printed all double excitations greater than 0.045239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5646 %
Double Excitation Contribution : 90.4354 %
||T1||/||T2|| : 0.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.263113 |
| 5 3 | 1 1 | 6 | | 0.153307 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.905740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.061853
Printed all double excitations greater than 0.190195
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= 1.403882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866102 23.567824
2 1.403890 38.201798
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.517379495232177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4020 %
Double Excitation Contribution : 6.5980 %
||T1||/||T2|| : 3.7625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.950715 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080744 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.164853 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.066166 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.075240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193289
Printed all double excitations greater than 0.051373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9064 %
Double Excitation Contribution : 5.0936 %
||T1||/||T2|| : 4.3165
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 | 15 | | 0.939886 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.081404 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093049 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.051228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045138
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866282 23.572742
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866282 23.572741
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 -198.054987466249173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5436 %
Double Excitation Contribution : 6.4564 %
||T1||/||T2|| : 3.8064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.951525 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080372 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.161822 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.065543 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.074635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193436
Printed all double excitations greater than 0.050819
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.444753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8134843324 22.1360347179
2 1.3831983774 37.6387424864
3 1.3978279773 38.0368341488
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.107785442257864
@@ 7 2 -197.538071397252480
@@ 7 3 -197.523441797400039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6384 %
Double Excitation Contribution (+/-): 0.1818 % / 1.1798 %
||T1||/||T2|| : 8.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.973683 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064927 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031793 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024401 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035847 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5271 %
Double Excitation Contribution (+/-): 0.2141 % / 1.2588 %
||T1||/||T2|| : 8.1788
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 | 15 | | 0.940318 |
| 5 3 | 2 1 | 7 | | 0.286713 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.058803 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.036439 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8820 %
Double Excitation Contribution (+/-): 1.2913 % / 72.8267 %
||T1||/||T2|| : 0.5909
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 | 15 | | -0.166156 |
| 1 7 | 2 1 | 16 | | 0.430886 |
| 5 3 | 1 1 | 6 | | 0.176141 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.816627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.101749
Printed all double excitations greater than 0.172184
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= 1.397828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813491 22.136211
2 1.383214 37.639160
3 1.398895 38.065857
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= 1.398895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813491 22.136230
2 1.383214 37.639178
3 1.398874 38.065309
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.522395356648929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6410 %
Double Excitation Contribution (+/-): 0.1817 % / 1.1773 %
||T1||/||T2|| : 8.5197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.973705 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064783 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031764 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024393 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035829 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5735 %
Double Excitation Contribution (+/-): 0.2139 % / 1.2126 %
||T1||/||T2|| : 8.3127
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 | 15 | | 0.940898 |
| 5 3 | 2 1 | 7 | | 0.286640 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.054532 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.037108 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.3134 %
Double Excitation Contribution (+/-): 1.2846 % / 72.4020 %
||T1||/||T2|| : 0.5976
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 | 15 | | -0.155852 |
| 1 7 | 2 1 | 16 | | 0.439289 |
| 5 3 | 1 1 | 6 | | 0.175993 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.814235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.102593
Printed all double excitations greater than 0.171682
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= 1.383214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813478 22.135870
2 1.383204 37.638884
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.538066179869787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6410 %
Double Excitation Contribution (+/-): 0.1817 % / 1.1773 %
||T1||/||T2|| : 8.5197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.973706 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064782 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031764 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024393 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035829 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5735 %
Double Excitation Contribution (+/-): 0.2139 % / 1.2126 %
||T1||/||T2|| : 8.3127
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 | 15 | | 0.940898 |
| 5 3 | 2 1 | 7 | | 0.286643 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.054533 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.037108 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023887
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813580 22.138629
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813580 22.138631
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 -198.107690024188798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution (+/-): 0.1806 % / 1.1488 %
||T1||/||T2|| : 8.6152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.973966 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.063247 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031426 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024313 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035486 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.384976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2694810078 34.5443354509
2 1.3404519469 36.4755529424
3 1.3411098466 36.4934553024
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.651788766849648
@@ 8 2 -197.580817827755851
@@ 8 3 -197.580159928108856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6738 %
Double Excitation Contribution : 93.3262 %
||T1||/||T2|| : 0.2674
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 | 10 | | 0.182446 |
| 3 6 | 1 1 | 8 | | -0.182446 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.662273 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.662273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.051667
Printed all double excitations greater than 0.193211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6260 %
Double Excitation Contribution : 8.3740 %
||T1||/||T2|| : 3.3078
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 | 10 | | -0.670718 |
| 3 6 | 1 1 | 8 | | 0.670718 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.173305 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.173305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191443
Printed all double excitations greater than 0.057876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8374 %
Double Excitation Contribution : 3.1626 %
||T1||/||T2|| : 5.5335
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 | 10 | | 0.691508 |
| 3 6 | 1 1 | 8 | | 0.691508 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.038338 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.038338 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.049553 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.049553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035568
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= 1.341110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270188 34.563585
2 1.340501 36.476887
3 1.341117 36.493651
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.580152719958335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8148 %
Double Excitation Contribution : 93.1852 %
||T1||/||T2|| : 0.2704
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 | 10 | | 0.184371 |
| 3 6 | 1 1 | 8 | | -0.184371 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.661748 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.661748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.052210
Printed all double excitations greater than 0.193065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5051 %
Double Excitation Contribution : 8.4949 %
||T1||/||T2|| : 3.2820
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 | 10 | | -0.670271 |
| 3 6 | 1 1 | 8 | | 0.670271 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.175030 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.175030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191317
Printed all double excitations greater than 0.058292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8487 %
Double Excitation Contribution : 3.1513 %
||T1||/||T2|| : 5.5437
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 | 10 | | 0.691554 |
| 3 6 | 1 1 | 8 | | 0.691554 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.038299 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.038299 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.049177 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.049177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035504
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= 1.340501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270198 34.563849
2 1.340501 36.476900
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.580768314472778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8169 %
Double Excitation Contribution : 93.1831 %
||T1||/||T2|| : 0.2705
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 | 10 | | 0.184399 |
| 3 6 | 1 1 | 8 | | -0.184399 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.661740 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.661740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.052218
Printed all double excitations greater than 0.193063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5033 %
Double Excitation Contribution : 8.4967 %
||T1||/||T2|| : 3.2817
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 | 10 | | -0.670264 |
| 3 6 | 1 1 | 8 | | 0.670264 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.175054 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.175054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191315
Printed all double excitations greater than 0.058298
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.270198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271307 34.594023
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.271307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271290 34.593557
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.649979915963740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0465 %
Double Excitation Contribution : 92.9535 %
||T1||/||T2|| : 0.2753
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 | 10 | | 0.187489 |
| 3 6 | 1 1 | 8 | | -0.187489 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.660885 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.660885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.053091
Printed all double excitations greater than 0.192825
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.387494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2697870408 34.5526630324
2 1.3053349591 35.5199710944
3 1.3325703242 36.2610830780
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.651482733853726
@@ 8 2 -197.615934815578953
@@ 8 3 -197.588699450488377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3907 %
Double Excitation Contribution (+/-): 0.2299 % / 36.3795 %
||T1||/||T2|| : 1.3159
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 | 10 | | 0.559278 |
| 3 6 | 1 1 | 8 | | 0.559278 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.411340 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.411340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.159236
Printed all double excitations greater than 0.121011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7610 %
Double Excitation Contribution (+/-): 0.1863 % / 10.0527 %
||T1||/||T2|| : 2.9608
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 | 10 | | 0.656954 |
| 3 6 | 1 1 | 8 | | 0.656954 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.213695 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.213695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.2812 % / 0.9921 %
||T1||/||T2|| : 8.8054
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 | 10 | | -0.696831 |
| 3 6 | 1 1 | 8 | | 0.696831 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.037649 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.037649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
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= 1.332570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270432 34.570200
2 1.305629 35.527985
3 1.332599 36.261856
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.588671054352318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.6121 %
Double Excitation Contribution (+/-): 0.2300 % / 35.1579 %
||T1||/||T2|| : 1.3512
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 | 10 | | 0.564555 |
| 3 6 | 1 1 | 8 | | 0.564555 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.404244 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.404244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.160763
Printed all double excitations greater than 0.118976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2990 %
Double Excitation Contribution (+/-): 0.1853 % / 10.5158 %
||T1||/||T2|| : 2.8888
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 | 10 | | 0.655176 |
| 3 6 | 1 1 | 8 | | 0.655176 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.218802 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.218802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.188996
Printed all double excitations greater than 0.065425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7376 %
Double Excitation Contribution (+/-): 0.2805 % / 0.9819 %
||T1||/||T2|| : 8.8437
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 | 10 | | -0.696878 |
| 3 6 | 1 1 | 8 | | 0.696878 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.037096 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.037096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022472
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= 1.305629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270739 34.578562
2 1.305776 35.531974
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= 1.305776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270737 34.578518
2 1.305775 35.531954
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.615494457648822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1996 %
Double Excitation Contribution (+/-): 0.2300 % / 34.5703 %
||T1||/||T2|| : 1.3688
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 | 10 | | 0.567076 |
| 3 6 | 1 1 | 8 | | 0.567076 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.400786 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.400786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.161493
Printed all double excitations greater than 0.117984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0694 %
Double Excitation Contribution (+/-): 0.1847 % / 10.7458 %
||T1||/||T2|| : 2.8546
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 | 10 | | 0.654291 |
| 3 6 | 1 1 | 8 | | 0.654291 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.221294 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.221294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.188753
Printed all double excitations greater than 0.066123
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.270737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271128 34.589157
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.271128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271126 34.589105
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.650143502655823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9633 %
Double Excitation Contribution (+/-): 0.2302 % / 33.8065 %
||T1||/||T2|| : 1.3921
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 | 10 | | 0.570338 |
| 3 6 | 1 1 | 8 | | 0.570338 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.396246 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.396246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.162436
Printed all double excitations greater than 0.116682
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.5483618762
Total MP2 energy: -198.9080707577
Total CC2 energy: -198.9094773038
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3188029 | 35.88645 | 289443.779 | 96.18 |
| ^1Ag | 2 | 1.5026948 | 40.89041 | 329803.387 | 98.22 |
| ^1Ag | 3 | 1.6074289 | 43.74036 | 352789.858 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2235227 | 33.29375 | 268532.181 | 99.21 |
| ^3Ag | 2 | 1.3852767 | 37.69530 | 304033.082 | 99.61 |
| ^3Ag | 3 | 1.4451377 | 39.32420 | 317171.055 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5213629 | 14.18701 | 114425.928 | 97.94 |
| ^1B3u | 2 | 1.2772778 | 34.75650 | 280330.077 | 96.77 |
| ^1B3u | 3 | 1.7249967 | 46.93955 | 378593.005 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4526145 | 12.31627 | 99337.393 | 99.33 |
| ^3B3u | 2 | 1.2492959 | 33.99507 | 274188.755 | 98.96 |
| ^3B3u | 3 | 1.6971491 | 46.18178 | 372481.177 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5213629 | 14.18701 | 114425.928 | 97.94 |
| ^1B2u | 2 | 1.2772778 | 34.75650 | 280330.077 | 96.77 |
| ^1B2u | 3 | 1.7249967 | 46.93955 | 378593.005 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4526145 | 12.31627 | 99337.393 | 99.33 |
| ^3B2u | 2 | 1.2492959 | 33.99507 | 274188.755 | 98.96 |
| ^3B2u | 3 | 1.6971491 | 46.18178 | 372481.177 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4913590 | 40.58194 | 327315.471 | 98.29 |
| ^1B1g | 2 | 1.5026952 | 40.89042 | 329803.477 | 97.98 |
| ^1B1g | 3 | 1.7148314 | 46.66294 | 376361.987 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4451379 | 39.32420 | 317171.110 | 99.52 |
| ^3B1g | 2 | 1.4920525 | 40.60081 | 327467.661 | 99.32 |
| ^3B1g | 3 | 1.6935337 | 46.08340 | 371687.690 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9807151 | 26.68661 | 215242.072 | 97.67 |
| ^1B1u | 2 | 1.3425459 | 36.53253 | 294654.772 | 97.97 |
| ^1B1u | 3 | 1.4517261 | 39.50348 | 318617.045 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.8039921 | 21.87774 | 176455.879 | 99.50 |
| ^3B1u | 2 | 1.2334425 | 33.56368 | 270709.340 | 99.49 |
| ^3B1u | 3 | 1.2955498 | 35.25370 | 284340.303 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8778472 | 23.88744 | 192665.193 | 96.96 |
| ^1B2g | 2 | 1.4142272 | 38.48308 | 310386.981 | 97.73 |
| ^1B2g | 3 | 1.4950379 | 40.68205 | 328122.878 | 97.72 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8191635 | 22.29057 | 179785.604 | 99.15 |
| ^3B2g | 2 | 1.3925566 | 37.89339 | 305630.834 | 99.32 |
| ^3B2g | 3 | 1.4512482 | 39.49047 | 318512.160 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8778472 | 23.88744 | 192665.193 | 96.96 |
| ^1B3g | 2 | 1.4142272 | 38.48308 | 310386.981 | 97.73 |
| ^1B3g | 3 | 1.4950379 | 40.68205 | 328122.878 | 97.72 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8191635 | 22.29057 | 179785.604 | 99.15 |
| ^3B3g | 2 | 1.3925566 | 37.89339 | 305630.834 | 99.32 |
| ^3B3g | 3 | 1.4512482 | 39.49047 | 318512.160 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3360126 | 36.35475 | 293220.870 | 98.08 |
| ^1Au | 2 | 1.3425455 | 36.53252 | 294654.685 | 97.97 |
| ^1Au | 3 | 1.8710478 | 50.91380 | 410647.526 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2955498 | 35.25370 | 284340.321 | 99.34 |
| ^3Au | 2 | 1.3367168 | 36.37391 | 293375.417 | 99.23 |
| ^3Au | 3 | 1.8481106 | 50.28965 | 405613.383 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5906743986
2 ^1Ag -197.4067824901
3 ^1Ag -197.3020484219
1 ^3Ag -197.6859546476
2 ^3Ag -197.5242006432
3 ^3Ag -197.4643396322
1 ^1B3u -198.3881144115
2 ^1B3u -197.6321994784
3 ^1B3u -197.1844806339
1 ^3B3u -198.4568628340
2 ^3B3u -197.6601814011
3 ^3B3u -197.2123281683
1 ^1B2u -198.3881144115
2 ^1B2u -197.6321994784
3 ^1B2u -197.1844806339
1 ^3B2u -198.4568628340
2 ^3B2u -197.6601814011
3 ^3B2u -197.2123281683
1 ^1B1g -197.4181182693
2 ^1B1g -197.4067820826
3 ^1B1g -197.1946459006
1 ^3B1g -197.4643393794
2 ^3B1g -197.4174248397
3 ^3B1g -197.2159435623
1 ^1B1u -197.9287622528
2 ^1B1u -197.5669313667
3 ^1B1u -197.4577512140
1 ^3B1u -198.1054851552
2 ^3B1u -197.6760347825
3 ^3B1u -197.6139275458
1 ^1B2g -198.0316300843
2 ^1B2g -197.4952501487
3 ^1B2g -197.4144394523
1 ^3B2g -198.0903138088
2 ^3B2g -197.5169207496
3 ^3B2g -197.4582291069
1 ^1B3g -198.0316300843
2 ^1B3g -197.4952501487
3 ^1B3g -197.4144394523
1 ^3B3g -198.0903138088
2 ^3B3g -197.5169207496
3 ^3B3g -197.4582291069
1 ^1Au -197.5734647052
2 ^1Au -197.5669317632
3 ^1Au -197.0384294892
1 ^3Au -197.6139274618
2 ^3Au -197.5727605366
3 ^3Au -197.0613667324
Total SCF energy: -198.5483618762
Total RSTAR energy: -198.9094773038
Total CCSD energy: -198.9167671618
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.1744323 | 31.95793 | 257758.100 | 1.28 |
| ^1Ag | 2 | 1.1744431 | 31.95822 | 257760.472 | 24.54 |
| ^1Ag | 3 | 1.3224215 | 35.98492 | 290237.977 | 86.78 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2145192 | 33.04875 | 266556.152 | 98.97 |
| ^3Ag | 2 | 1.3801397 | 37.55551 | 302905.639 | 99.55 |
| ^3Ag | 3 | 1.4422895 | 39.24669 | 316545.954 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5203204 | 14.15864 | 114197.125 | 97.41 |
| ^1B3u | 2 | 1.2720605 | 34.61453 | 279185.014 | 95.38 |
| ^1B3u | 3 | 1.7179107 | 46.74673 | 377037.810 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4501317 | 12.24871 | 98792.487 | 99.23 |
| ^3B3u | 2 | 1.2435324 | 33.83824 | 272923.817 | 98.69 |
| ^3B3u | 3 | 1.6887526 | 45.95330 | 370638.349 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5203204 | 14.15864 | 114197.125 | 97.41 |
| ^1B2u | 2 | 1.2720605 | 34.61453 | 279185.014 | 95.38 |
| ^1B2u | 3 | 1.7179107 | 46.74673 | 377037.810 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4501317 | 12.24871 | 98792.487 | 99.23 |
| ^3B2u | 2 | 1.2435324 | 33.83824 | 272923.817 | 98.69 |
| ^3B2u | 3 | 1.6887526 | 45.95330 | 370638.349 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1744319 | 31.95792 | 257758.014 | 0.68 |
| ^1B1g | 2 | 1.4897346 | 40.53774 | 326958.946 | 98.06 |
| ^1B1g | 3 | 1.5032581 | 40.90573 | 329927.012 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1426133 | 31.09209 | 250774.625 | 2.50 |
| ^3B1g | 2 | 1.4422891 | 39.24668 | 316545.871 | 99.49 |
| ^3B1g | 3 | 1.4908659 | 40.56853 | 327207.249 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9784884 | 26.62602 | 214753.379 | 96.93 |
| ^1B1u | 2 | 1.3416528 | 36.50823 | 294458.754 | 97.52 |
| ^1B1u | 3 | 1.4524260 | 39.52252 | 318770.657 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7989413 | 21.74030 | 175347.352 | 99.41 |
| ^3B1u | 2 | 1.2295753 | 33.45845 | 269860.585 | 99.24 |
| ^3B1u | 3 | 1.2918515 | 35.15307 | 283528.627 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8675003 | 23.60589 | 190394.316 | 94.73 |
| ^1B2g | 2 | 1.4044569 | 38.21722 | 308242.649 | 96.02 |
| ^1B2g | 3 | 1.4897464 | 40.53806 | 326961.543 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8137204 | 22.14246 | 178590.977 | 98.88 |
| ^3B2g | 2 | 1.3836013 | 37.64971 | 303665.372 | 99.01 |
| ^3B2g | 3 | 1.4447532 | 39.31373 | 317086.673 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8675003 | 23.60589 | 190394.316 | 94.73 |
| ^1B3g | 2 | 1.4044569 | 38.21722 | 308242.649 | 96.02 |
| ^1B3g | 3 | 1.4897464 | 40.53806 | 326961.543 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8137204 | 22.14246 | 178590.977 | 98.88 |
| ^3B3g | 2 | 1.3836013 | 37.64971 | 303665.372 | 99.01 |
| ^3B3g | 3 | 1.4447532 | 39.31373 | 317086.673 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3296132 | 36.18062 | 291816.367 | 87.73 |
| ^1Au | 2 | 1.3416528 | 36.50823 | 294458.754 | 97.52 |
| ^1Au | 3 | 1.3849755 | 37.68710 | 303966.990 | 12.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2918512 | 35.15306 | 283528.558 | 98.60 |
| ^3Au | 2 | 1.3337718 | 36.29378 | 292729.068 | 99.11 |
| ^3Au | 3 | 1.3874942 | 37.75564 | 304519.773 | 12.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7423348330
2 ^1Ag -197.7423240263
3 ^1Ag -197.5943456214
1 ^3Ag -197.7022479579
2 ^3Ag -197.5366275076
3 ^3Ag -197.4744776608
1 ^1B3u -198.3964467697
2 ^1B3u -197.6447066302
3 ^1B3u -197.1988564800
1 ^3B3u -198.4666354654
2 ^3B3u -197.6732347397
3 ^3B3u -197.2280145700
1 ^1B2u -198.3964467697
2 ^1B2u -197.6447066302
3 ^1B2u -197.1988564800
1 ^3B2u -198.4666354654
2 ^3B2u -197.6732347397
3 ^3B2u -197.2280145700
1 ^1B1g -197.7423352235
2 ^1B1g -197.4270325774
3 ^1B1g -197.4135090728
1 ^3B1g -197.7741538853
2 ^3B1g -197.4744780380
3 ^3B1g -197.4259012240
1 ^1B1u -197.9382787636
2 ^1B1u -197.5751143461
3 ^1B1u -197.4643411649
1 ^3B1u -198.1178258346
2 ^3B1u -197.6871918546
3 ^3B1u -197.6249156721
1 ^1B2g -198.0492668183
2 ^1B2g -197.5123102994
3 ^1B2g -197.4270207426
1 ^3B2g -198.1030467881
2 ^3B2g -197.5331659103
3 ^3B2g -197.4720139604
1 ^1B3g -198.0492668183
2 ^1B3g -197.5123102994
3 ^1B3g -197.4270207426
1 ^3B3g -198.1030467881
2 ^3B3g -197.5331659103
3 ^3B3g -197.4720139604
1 ^1Au -197.5871539485
2 ^1Au -197.5751143459
3 ^1Au -197.5317916364
1 ^3Au -197.6249159863
2 ^3Au -197.5829953775
3 ^3Au -197.5292729709
Total SCF energy: -198.5483618762
Total RSTAR energy: -198.9167671618
Total CC3 energy: -198.9212697747
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0468147 | 28.48528 | 229749.275 | 0.64 |
| ^1Ag | 2 | 1.0632951 | 28.93373 | 233366.305 | 8.96 |
| ^1Ag | 3 | 1.3092293 | 35.62594 | 287342.617 | 89.73 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2150825 | 33.06408 | 266679.780 | 98.87 |
| ^3Ag | 2 | 1.3796315 | 37.54168 | 302794.122 | 99.51 |
| ^3Ag | 3 | 1.4416928 | 39.23046 | 316414.989 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5205229 | 14.16415 | 114241.567 | 97.20 |
| ^1B3u | 2 | 1.2727427 | 34.63309 | 279334.742 | 94.52 |
| ^1B3u | 3 | 1.7070555 | 46.45134 | 374655.370 | 63.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4505831 | 12.26099 | 98891.553 | 99.17 |
| ^3B3u | 2 | 1.2443097 | 33.85939 | 273094.413 | 98.45 |
| ^3B3u | 3 | 1.6745970 | 45.56810 | 367531.558 | 81.72 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5205229 | 14.16415 | 114241.567 | 97.20 |
| ^1B2u | 2 | 1.2727427 | 34.63309 | 279334.742 | 94.52 |
| ^1B2u | 3 | 1.7070555 | 46.45134 | 374655.370 | 63.28 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4505831 | 12.26099 | 98891.553 | 99.17 |
| ^3B2u | 2 | 1.2443097 | 33.85939 | 273094.413 | 98.45 |
| ^3B2u | 3 | 1.6745970 | 45.56810 | 367531.558 | 81.72 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0468143 | 28.48527 | 229749.187 | 0.34 |
| ^1B1g | 2 | 1.4895727 | 40.53333 | 326923.411 | 97.89 |
| ^1B1g | 3 | 1.5024127 | 40.88273 | 329741.463 | 96.97 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0090529 | 27.45773 | 221461.508 | 1.22 |
| ^3B1g | 2 | 1.4416951 | 39.23052 | 316415.494 | 99.44 |
| ^3B1g | 3 | 1.4898823 | 40.54176 | 326991.355 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9759787 | 26.55773 | 214202.566 | 96.60 |
| ^1B1u | 2 | 1.3411173 | 36.49366 | 294341.229 | 96.85 |
| ^1B1u | 3 | 1.4493123 | 39.43779 | 318087.285 | 91.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7983246 | 21.72352 | 175211.999 | 99.38 |
| ^3B1u | 2 | 1.2271475 | 33.39238 | 269327.742 | 97.75 |
| ^3B1u | 3 | 1.2711239 | 34.58904 | 278979.454 | 65.96 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8662823 | 23.57274 | 190126.989 | 93.54 |
| ^1B2g | 2 | 1.4038903 | 38.20180 | 308118.299 | 94.91 |
| ^1B2g | 3 | 1.4682869 | 39.95412 | 322251.714 | 9.56 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8135798 | 22.13863 | 178560.114 | 98.67 |
| ^3B2g | 2 | 1.3832036 | 37.63888 | 303578.096 | 98.57 |
| ^3B2g | 3 | 1.3988744 | 38.06531 | 307017.444 | 26.31 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8662823 | 23.57274 | 190126.989 | 93.54 |
| ^1B3g | 2 | 1.4038903 | 38.20180 | 308118.299 | 94.91 |
| ^1B3g | 3 | 1.4682869 | 39.95412 | 322251.714 | 9.56 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8135798 | 22.13863 | 178560.114 | 98.67 |
| ^3B3g | 2 | 1.3832036 | 37.63888 | 303578.096 | 98.57 |
| ^3B3g | 3 | 1.3988744 | 38.06531 | 307017.444 | 26.31 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2712899 | 34.59356 | 279015.871 | 7.05 |
| ^1Au | 2 | 1.3405015 | 36.47690 | 294206.061 | 91.50 |
| ^1Au | 3 | 1.3411171 | 36.49365 | 294341.168 | 96.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2711263 | 34.58911 | 278979.967 | 65.96 |
| ^3Au | 2 | 1.3057753 | 35.53195 | 286584.554 | 89.07 |
| ^3Au | 3 | 1.3325987 | 36.26186 | 292471.610 | 98.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8744550450
2 ^1Ag -197.8579746442
3 ^1Ag -197.6120404675
1 ^3Ag -197.7061872828
2 ^3Ag -197.5416382283
3 ^3Ag -197.4795769910
1 ^1B3u -198.4007468911
2 ^1B3u -197.6485270292
3 ^1B3u -197.2142142897
1 ^3B3u -198.4706867030
2 ^3B3u -197.6769600622
3 ^3B3u -197.2466727657
1 ^1B2u -198.4007468911
2 ^1B2u -197.6485270292
3 ^1B2u -197.2142142897
1 ^3B2u -198.4706867030
2 ^3B2u -197.6769600622
3 ^3B2u -197.2466727657
1 ^1B1g -197.8744554453
2 ^1B1g -197.4316970979
3 ^1B1g -197.4188571075
1 ^3B1g -197.9122168888
2 ^3B1g -197.4795746925
3 ^3B1g -197.4313875226
1 ^1B1u -197.9452910620
2 ^1B1u -197.5801524425
3 ^1B1u -197.4719574520
1 ^3B1u -198.1229451597
2 ^3B1u -197.6941222768
3 ^3B1u -197.6501458424
1 ^1B2g -198.0549874662
2 ^1B2g -197.5173794952
3 ^1B2g -197.4529829148
1 ^3B2g -198.1076900242
2 ^3B2g -197.5380661799
3 ^3B2g -197.5223953566
1 ^1B3g -198.0549874662
2 ^1B3g -197.5173794952
3 ^1B3g -197.4529829148
1 ^3B3g -198.1076900242
2 ^3B3g -197.5380661799
3 ^3B3g -197.5223953566
1 ^1Au -197.6499799160
2 ^1Au -197.5807683145
3 ^1Au -197.5801527200
1 ^3Au -197.6501435027
2 ^3Au -197.6154944576
3 ^3Au -197.5886710544
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1367.868 251.798
Date and time (Linux) : Wed Oct 9 10:05:09 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 48 seconds
Total wall time used in DALTON: 4 minutes 12 seconds
Date and time (Linux) : Wed Oct 9 10:05:09 2019
Host name : nazare078.cluster
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