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BSE-PES/Data/diatomics/N2/DZ/n2_n2-26.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:26:04 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.30000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.253859 0.000000 1.000000 0.000000
IC 13.253859 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38130.71 MHz ( 1.271903 cm-1)
@ Nuclear repulsion energy : 18.846153846154 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.676106 -1.258018 -0.521574
Huckel EHT eigenvalues for symmetry : 2
-0.603900
Huckel EHT eigenvalues for symmetry : 3
-0.603900
Huckel EHT eigenvalues for symmetry : 5
-15.676958 -0.844796 -0.300148
Huckel EHT eigenvalues for symmetry : 6
-0.413500
Huckel EHT eigenvalues for symmetry : 7
-0.413500
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:26:04 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.619738059 1.88D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.015197
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.778376679 2.46D-01 -1.59D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009765
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.782686560 6.25D-02 -4.31D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011971
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.783025767 1.26D-02 -3.39D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011411
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.783040965 1.80D-03 -1.52D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011484
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.783041287 1.84D-04 -3.22D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011468
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.783041291 2.68D-05 -3.50D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011469
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.783041291 1.84D-06 -7.97D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011468
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.783041291 1.94D-07 -1.99D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.783041290925 1.94D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.76229870 -1.29158899 -0.59285462 0.84785218 0.92464054
1.85349357 2.39034041 3.74810461
2 B3u -0.51375247 0.91804219 1.70894212
3 B2u -0.51375247 0.91804219 1.70894212
4 B1g 1.85349357
5 B1u -15.76123149 -0.85577384 0.40972539 0.87338727 1.36417378
2.14383415 3.05367750 4.07477951
6 B2g 0.05305766 1.00955317 2.67923652
7 B3g 0.05305766 1.00955317 2.67923652
8 Au 2.14383415
E(LUMO) : 0.05305766 au (symmetry 7)
- E(HOMO) : -0.51375247 au (symmetry 2)
------------------------------------------
gap : 0.56681013 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.783041290925
@ Nuclear repulsion: 18.846153846154
@ Electronic energy: -127.629195137079
@ Final gradient norm: 0.000000194400
Date and time (Linux) : Wed Oct 9 08:26:04 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0019 -0.0064 0.4193 0.0605 -0.0000 0.1831
2 N :s 0.0010 0.6667 0.2067 1.7703 0.1517 -0.0000 0.7243
3 N :s 0.0010 -0.1260 0.1528 -2.2236 0.0139 0.0000 -0.7203
4 N :pz -0.0017 -0.2183 0.6733 0.1531 -0.8752 -0.0000 -0.5812
5 N :pz 0.0012 0.0575 -0.0649 -0.1164 1.2212 0.0000 0.6255
6 N :dxx -0.0005 -0.0043 0.0023 0.0995 -0.0239 -0.3429 0.2470
7 N :dyy -0.0005 -0.0043 0.0023 0.0995 -0.0239 0.3429 0.2470
8 N :dzz -0.0005 0.0166 -0.0210 0.1563 0.0908 0.0000 -0.3334
Orbital 8
1 N :s 0.2025
2 N :s 2.1560
3 N :s -0.3014
4 N :pz -0.0535
5 N :pz -0.0231
6 N :dxx -0.5572
7 N :dyy -0.5572
8 N :dzz -0.4813
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6083 -1.0441 0.1960
2 N :px 0.0264 1.1103 -0.0732
3 N :dxz -0.0382 0.0656 0.6253
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6083 -1.0441 0.1960
2 N :py 0.0264 1.1103 -0.0732
3 N :dyz -0.0382 0.0656 0.6253
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6858
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7072 0.0093 0.0115 -0.0797 0.6297 -0.0000 -0.2340
2 N :s 0.0005 0.7241 -0.3968 -0.3170 2.4591 -0.0000 -0.6430
3 N :s -0.0004 0.0170 -1.1233 -0.2237 -5.4758 0.0000 2.9037
4 N :pz -0.0016 0.2348 0.5522 -1.0151 -0.3004 0.0000 -0.5956
5 N :pz 0.0016 -0.0355 1.0446 1.6030 2.1121 -0.0000 -1.2556
6 N :dxx -0.0005 0.0006 -0.0044 -0.0114 0.1251 -0.3653 -0.3344
7 N :dyy -0.0005 0.0006 -0.0044 -0.0114 0.1251 0.3653 -0.3344
8 N :dzz -0.0000 -0.0077 0.0039 -0.1284 0.1074 -0.0000 0.6393
Orbital 8
1 N :s 0.0728
2 N :s 1.7142
3 N :s 1.3234
4 N :pz 0.3175
5 N :pz -0.7453
6 N :dxx -0.5968
7 N :dyy -0.5968
8 N :dzz -0.6990
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6594 -1.0521 0.0020
2 N :px 0.2103 1.4997 -0.3267
3 N :dxz 0.0116 0.0016 0.8784
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6594 -1.0521 0.0020
2 N :py 0.2103 1.4997 -0.3267
3 N :dyz 0.0116 0.0016 0.8784
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7306
Total CPU time used in SIRIUS : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:26:04 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.2050312572042117
Iter. 1: Coupled cluster CC2 energy : -109.2041376137153037
Iter. 2: Coupled cluster CC2 energy : -109.2195943779251763
Iter. 3: Coupled cluster CC2 energy : -109.2228713738306567
Iter. 4: Coupled cluster CC2 energy : -109.2229196627550607
Iter. 5: Coupled cluster CC2 energy : -109.2229411088394926
Iter. 6: Coupled cluster CC2 energy : -109.2229423170109044
Iter. 7: Coupled cluster CC2 energy : -109.2229423927206682
Iter. 8: Coupled cluster CC2 energy : -109.2229424740165484
Iter. 9: Coupled cluster CC2 energy : -109.2229424368783555
Iter. 10: Coupled cluster CC2 energy : -109.2229424393148349
CC2 energy converged to within 0.10D-07 is -109.222942439315
Final 2-norm of the CC vector function: 2.34406038D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7830412909
Total MP2 energy: -109.2050312572
Total CC2 energy: -109.2229424393
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7752684292 21.0961270927
2 0.9585741098 26.0841283945
3 0.9810893004 26.6967978974
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.447674010117595
@@ 1 2 -108.264368329550521
@@ 1 3 -108.241853138917463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8880 %
Double Excitation Contribution : 10.1120 %
||T1||/||T2|| : 2.9815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.936896 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.078580 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.078658 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.159645 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.078658 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.159644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.189619
Printed all double excitations greater than 0.063599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.5283 %
Double Excitation Contribution : 33.4717 %
||T1||/||T2|| : 1.4098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.361349 |
| 1 1 | 2 3 | 12 | | 0.252633 |
| 2 2 | 1 1 | 16 | | -0.472609 |
| 3 3 | 1 1 | 18 | | -0.472603 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.237373 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.407010 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.237369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.163130
Printed all double excitations greater than 0.115709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1365 %
Double Excitation Contribution : 25.8635 %
||T1||/||T2|| : 1.6931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.605739 |
| 3 3 | 1 1 | 18 | | 0.605742 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.321549 |
| 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | 0.115304 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.321551 |
| 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | -0.115305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.172205
Printed all double excitations greater than 0.101712
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7202243679 19.5983019928
2 0.9353577024 25.4523778129
3 0.9790539061 26.6414120021
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.502718071395677
@@ 1 2 -108.287584736945448
@@ 1 3 -108.243888533181348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9687 %
Double Excitation Contribution (+/-): 0.9933 % / 2.0380 %
||T1||/||T2|| : 5.6559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.966671 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.039151 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.057062 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.073149 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.039151 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.057062 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.073149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196945
Printed all double excitations greater than 0.034821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0414 %
Double Excitation Contribution (+/-): 3.0121 % / 0.9465 %
||T1||/||T2|| : 4.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.647497 |
| 1 1 | 2 3 | 12 | | -0.243116 |
| 2 2 | 1 1 | 16 | | -0.469939 |
| 3 3 | 1 1 | 18 | | -0.469939 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.149346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196001
Printed all double excitations greater than 0.039792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5087 %
Double Excitation Contribution (+/-): 0.4278 % / 10.0635 %
||T1||/||T2|| : 2.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.666422 |
| 3 3 | 1 1 | 18 | | 0.666422 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.295240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064781
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.961
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4837675633 13.1639850328
2 0.9892516463 26.9189066284
3 1.0431968189 28.3868294464
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.739174876033275
@@ 2 2 -108.233690792994281
@@ 2 3 -108.179745620388587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6775 %
Double Excitation Contribution : 13.3225 %
||T1||/||T2|| : 2.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.923051 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.111886 |
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.081930 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215604 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.175283 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.083459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.186202
Printed all double excitations greater than 0.073000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6529 %
Double Excitation Contribution : 13.3471 %
||T1||/||T2|| : 2.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.911571 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.190473 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.169314 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.114973 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.098188 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.087442 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | -0.085481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.186175
Printed all double excitations greater than 0.073067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6043 %
Double Excitation Contribution : 5.3957 %
||T1||/||T2|| : 4.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.962530 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.056089 |
| 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | -0.052717 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.099077 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.092690 |
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.056088 |
| 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.047917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046457
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3951475583 10.7525120284
2 0.9652066587 26.2646092309
3 1.0115200253 27.5248600448
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.827794881018491
@@ 2 2 -108.257735780650805
@@ 2 3 -108.211422414004474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2684 %
Double Excitation Contribution (+/-): 0.6972 % / 2.0344 %
||T1||/||T2|| : 5.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979383 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.040089 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.059982 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.059559 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.078089 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.039024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4579 %
Double Excitation Contribution (+/-): 1.5576 % / 3.9846 %
||T1||/||T2|| : 4.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.330384 |
| 2 1 | 1 3 | 5 | | 0.900207 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.122810 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.094101 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.098224 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.050422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194379
Printed all double excitations greater than 0.047084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1622 %
Double Excitation Contribution (+/-): 0.5035 % / 1.3343 %
||T1||/||T2|| : 7.3084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.935773 |
| 2 1 | 1 3 | 5 | | -0.288088 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.048847 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.030609 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.030377 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.028951 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.028951 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.031385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027113
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.961
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4837683163 13.1640055248
2 0.9892516741 26.9189073836
3 1.0431969686 28.3868335200
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.739174122966176
@@ 3 2 -108.233690765241604
@@ 3 3 -108.179745470688317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6776 %
Double Excitation Contribution : 13.3224 %
||T1||/||T2|| : 2.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.923051 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.081922 |
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.111882 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.175285 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215604 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.083463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.186202
Printed all double excitations greater than 0.073000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6529 %
Double Excitation Contribution : 13.3471 %
||T1||/||T2|| : 2.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.911571 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.169315 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.190473 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.098187 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.114972 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.085480 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.186175
Printed all double excitations greater than 0.073067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6046 %
Double Excitation Contribution : 5.3954 %
||T1||/||T2|| : 4.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.962531 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.056080 |
| 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | 0.052720 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.092689 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.099076 |
| 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | -0.047917 |
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | -0.056088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046456
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3951474699 10.7525096235
2 0.9652065636 26.2646066447
3 1.0115200637 27.5248610892
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.827794969396265
@@ 3 2 -108.257735875692731
@@ 3 3 -108.211422375621865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2684 %
Double Excitation Contribution (+/-): 0.6972 % / 2.0344 %
||T1||/||T2|| : 5.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979383 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.040089 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.078089 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.059982 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.039024 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.059559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4579 %
Double Excitation Contribution (+/-): 1.5576 % / 3.9846 %
||T1||/||T2|| : 4.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.330384 |
| 3 1 | 1 3 | 5 | | 0.900207 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.098222 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.122810 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.050422 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.094103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194379
Printed all double excitations greater than 0.047084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1620 %
Double Excitation Contribution (+/-): 0.5033 % / 1.3346 %
||T1||/||T2|| : 7.3081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.935765 |
| 3 1 | 1 3 | 5 | | 0.288114 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.030400 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.048855 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | -0.031389 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | -0.028955 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.030586 |
| 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | -0.028956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027114
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9810894089 26.6968008493
2 0.9888303854 26.9074435363
3 1.1336202410 30.8473759273
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.241853030436104
@@ 4 2 -108.234112053890456
@@ 4 3 -108.089322198267880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3186 %
Double Excitation Contribution : 38.6814 %
||T1||/||T2|| : 1.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.550888 |
| 3 2 | 1 1 | 4 | | -0.550896 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.313381 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.271493 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.313377 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.271489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.156612
Printed all double excitations greater than 0.124389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.7064 %
Double Excitation Contribution : 37.2936 %
||T1||/||T2|| : 1.2967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.557313 |
| 3 2 | 1 1 | 4 | | -0.557299 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.288353 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.288354 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.288362 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.288361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.158375
Printed all double excitations greater than 0.122137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.682930 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.729169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9790537450 26.6414076167
2 0.9877527029 26.8781183043
3 1.1336201373 30.8473731051
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.243888694341052
@@ 4 2 -108.235189736367374
@@ 4 3 -108.089322301984140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5087 %
Double Excitation Contribution (+/-): 0.4278 % / 10.0635 %
||T1||/||T2|| : 2.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.666427 |
| 3 2 | 1 1 | 4 | | 0.666417 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.159968 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.135270 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.159971 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.135272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5614 %
Double Excitation Contribution (+/-): 0.4374 % / 13.0012 %
||T1||/||T2|| : 2.5380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.654759 |
| 3 2 | 1 1 | 4 | | 0.654805 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.194112 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.142212 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.194100 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.142202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.186077
Printed all double excitations greater than 0.073317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.624613 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.780075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913238979 7.9273265144
2 0.4401834509 11.9780010041
3 0.6747817753 18.3617461468
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.931618541446909
@@ 5 2 -108.782758988459349
@@ 5 3 -108.548160663967877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7446 %
Double Excitation Contribution : 2.2554 %
||T1||/||T2|| : 6.5831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.696175 |
| 7 3 | 1 1 | 22 | | -0.696175 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.033730 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.036055 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.036055 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.033730 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040355 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.040355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2039 %
Double Excitation Contribution : 2.7961 %
||T1||/||T2|| : 5.8961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.506900 |
| 6 2 | 1 1 | 19 | | 0.582995 |
| 7 3 | 1 1 | 22 | | 0.582995 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.035222 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.051035 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.051035 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037543 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3762 %
Double Excitation Contribution : 5.6238 %
||T1||/||T2|| : 4.0965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.857734 |
| 6 2 | 1 1 | 19 | | 0.276959 |
| 7 3 | 1 1 | 22 | | 0.276959 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.062578 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.074686 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104609 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.194295
Printed all double excitations greater than 0.047429
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1745143173 4.7487761390
2 0.2217634636 6.0344908120
3 0.5209487788 14.1757373728
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.048428121986220
@@ 5 2 -109.001178975704789
@@ 5 3 -108.701993660546762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5124 %
Double Excitation Contribution (+/-): 0.1701 % / 0.3175 %
||T1||/||T2|| : 14.2857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698312 |
| 7 3 | 1 1 | 22 | | 0.698312 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.014473 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4854 %
Double Excitation Contribution (+/-): 0.1281 % / 0.3865 %
||T1||/||T2|| : 13.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700448 |
| 7 3 | 1 1 | 22 | | 0.700448 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014749 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6312 %
Double Excitation Contribution (+/-): 0.4516 % / 0.9173 %
||T1||/||T2|| : 8.4885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.973930 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046554 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046554 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037362 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023399
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2558977266 6.9633313558
2 0.6076707532 16.5355623390
3 0.8415434030 22.8995608685
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.967044712759474
@@ 6 2 -108.615271686097202
@@ 6 3 -108.381399036311890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6957 %
Double Excitation Contribution : 5.3043 %
||T1||/||T2|| : 4.2252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.967488 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074218 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.127262 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194623
Printed all double excitations greater than 0.046062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7982 %
Double Excitation Contribution : 2.2018 %
||T1||/||T2|| : 6.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.970634 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032214 |
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.036145 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.042575 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.030233 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.030171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0079 %
Double Excitation Contribution : 14.9921 %
||T1||/||T2|| : 2.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.898254 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.269873 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.177011 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.184399
Printed all double excitations greater than 0.077439
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2146710068 5.8414952436
2 0.5528312231 15.0433028160
3 0.8142254344 22.1562011296
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.008271432557905
@@ 6 2 -108.670111216177901
@@ 6 3 -108.408717004891841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5942 %
Double Excitation Contribution (+/-): 0.4442 % / 0.9615 %
||T1||/||T2|| : 8.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986073 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026658 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.040061 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.051554 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.040042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4302 %
Double Excitation Contribution (+/-): 0.1262 % / 0.4437 %
||T1||/||T2|| : 13.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.966421 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6542 %
Double Excitation Contribution (+/-): 0.3533 % / 1.9925 %
||T1||/||T2|| : 6.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.960359 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.031395 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033495 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.085299 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.035036 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.047274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197640
Printed all double excitations greater than 0.030632
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2558977266 6.9633313558
2 0.6076707532 16.5355623390
3 0.8415434030 22.8995608685
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.967044712759474
@@ 7 2 -108.615271686097202
@@ 7 3 -108.381399036311905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6957 %
Double Excitation Contribution : 5.3043 %
||T1||/||T2|| : 4.2252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.967488 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074218 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.127262 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194623
Printed all double excitations greater than 0.046062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7982 %
Double Excitation Contribution : 2.2018 %
||T1||/||T2|| : 6.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.970634 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032214 |
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.036145 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.042575 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.030233 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.030171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0079 %
Double Excitation Contribution : 14.9921 %
||T1||/||T2|| : 2.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.898254 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.269873 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.177011 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.184399
Printed all double excitations greater than 0.077439
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2146710068 5.8414952436
2 0.5528312231 15.0433028160
3 0.8142254344 22.1562011296
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.008271432557905
@@ 7 2 -108.670111216177901
@@ 7 3 -108.408717004891841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5942 %
Double Excitation Contribution (+/-): 0.4442 % / 0.9615 %
||T1||/||T2|| : 8.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986073 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026658 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.040061 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.040042 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.051554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4302 %
Double Excitation Contribution (+/-): 0.1262 % / 0.4437 %
||T1||/||T2|| : 13.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.966421 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6542 %
Double Excitation Contribution (+/-): 0.3533 % / 1.9925 %
||T1||/||T2|| : 6.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.960359 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.031395 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033495 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.035036 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.085299 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197640
Printed all double excitations greater than 0.030632
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2647467180 7.2041246619
2 0.2913235243 7.9273163502
3 1.1488541693 31.2619122015
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.958195721312393
@@ 8 2 -108.931618914974422
@@ 8 3 -108.074088270035205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2332 %
Double Excitation Contribution : 1.7668 %
||T1||/||T2|| : 7.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.697268 |
| 7 2 | 1 1 | 4 | | 0.697271 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.030379 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.029063 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.029058 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.030384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7446 %
Double Excitation Contribution : 2.2554 %
||T1||/||T2|| : 6.5832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696158 |
| 7 2 | 1 1 | 4 | | 0.696192 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.032423 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.032418 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.040355 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.040350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6607 %
Double Excitation Contribution : 8.3393 %
||T1||/||T2|| : 3.3153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.673728 |
| 7 2 | 2 1 | 5 | | 0.673730 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.095342 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.111977 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.111978 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.095341 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.065597 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.065598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191479
Printed all double excitations greater than 0.057756
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2217570628 6.0343166382
2 0.2599837413 7.0745174742
3 1.1398562095 31.0170652607
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.001185376475675
@@ 8 2 -108.962958697965576
@@ 8 3 -108.083086229819074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4852 %
Double Excitation Contribution (+/-): 0.1282 % / 0.3866 %
||T1||/||T2|| : 13.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700445 |
| 7 2 | 1 1 | 4 | | 0.700450 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015634 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3023 %
Double Excitation Contribution (+/-): 0.1554 % / 0.5423 %
||T1||/||T2|| : 11.9301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700976 |
| 7 2 | 1 1 | 4 | | -0.700974 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.017546 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.017544 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.020016 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.020016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9092 %
Double Excitation Contribution (+/-): 0.3696 % / 1.7212 %
||T1||/||T2|| : 6.8431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.694856 |
| 7 2 | 2 1 | 5 | | 0.694880 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.042111 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.050530 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.050530 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.042110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028919
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.2229424393148349
Iter. 1: Coupled cluster CCSD energy : -109.1269075139613847
Iter. 2: Coupled cluster CCSD energy : -109.1586061042994089
Iter. 3: Coupled cluster CCSD energy : -109.1637599812384849
Iter. 4: Coupled cluster CCSD energy : -109.1676939722423754
Iter. 5: Coupled cluster CCSD energy : -109.1683819996043212
Iter. 6: Coupled cluster CCSD energy : -109.1685015265316565
Iter. 7: Coupled cluster CCSD energy : -109.1685385054378941
Iter. 8: Coupled cluster CCSD energy : -109.1685414806803607
Iter. 9: Coupled cluster CCSD energy : -109.1685401533343338
Iter. 10: Coupled cluster CCSD energy : -109.1685402997987069
Iter. 11: Coupled cluster CCSD energy : -109.1685399243617525
Iter. 12: Coupled cluster CCSD energy : -109.1685400681421072
Iter. 13: Coupled cluster CCSD energy : -109.1685400273439370
Iter. 14: Coupled cluster CCSD energy : -109.1685400377446342
Iter. 15: Coupled cluster CCSD energy : -109.1685400390316687
CCSD energy converged to within 0.10D-07 is -109.168540039032
Final 2-norm of the CC vector function: 2.40516522D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7830412909
Total RSTAR energy: -109.2229424393
Total CCSD energy: -109.1685400390
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4136564698 11.2561651293
2 0.4806519708 13.0792054500
3 0.5590986797 15.2138489856
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.754883569281546
@@ 1 2 -108.687888068185160
@@ 1 3 -108.609441359295701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5614 %
Double Excitation Contribution : 99.4386 %
||T1||/||T2|| : 0.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.045137 |
| 3 3 | 1 1 | 18 | | 0.045138 |
| 5 5 | 1 2 | 26 | | -0.030378 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.388460 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.388460 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.778982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.014985
Printed all double excitations greater than 0.199438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284432 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568870 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284431 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284433 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568872 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1239 %
Double Excitation Contribution : 99.8761 %
||T1||/||T2|| : 0.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.023450 |
| 2 2 | 2 1 | 17 | | 0.007914 |
| 3 3 | 1 1 | 18 | | 0.023450 |
| 3 3 | 2 1 | 19 | | -0.007914 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.691525 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.691524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.007039
Printed all double excitations greater than 0.199876
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4125872657 11.2270706075
2 0.6103275273 16.6078568385
3 0.6146785789 16.7262549759
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.755952773315556
@@ 1 2 -108.558212511758541
@@ 1 3 -108.553861460136574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1262 %
Double Excitation Contribution (+/-): 0.0471 % / 99.8268 %
||T1||/||T2|| : 0.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.024393 |
| 3 3 | 1 1 | 18 | | 0.024393 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.007104
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6058 %
Double Excitation Contribution (+/-): 7.2444 % / 86.1498 %
||T1||/||T2|| : 0.2660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.173484 |
| 2 2 | 2 1 | 17 | | -0.053614 |
| 3 3 | 1 1 | 18 | | -0.173484 |
| 3 3 | 2 1 | 19 | | 0.053614 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.893586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.051404
Printed all double excitations greater than 0.193281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6850 %
Double Excitation Contribution (+/-): 83.2219 % / 10.0931 %
||T1||/||T2|| : 0.2677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.146842 |
| 3 3 | 1 1 | 18 | | 0.146842 |
| 5 5 | 1 2 | 26 | | 0.137407 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.195424 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.195424 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.871061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.051711
Printed all double excitations greater than 0.193199
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 6.48800821D-01 8.79621652D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 6.48800821D-01-8.79621652D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.44033131
2 0.64880082
3 0.64880082
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00879622
3 -0.00879622
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4350299345 11.8377666909
2 0.5703359415 15.5196304320
3 0.6089737000 16.5710173251
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.733510104518274
@@ 2 2 -108.598204097564064
@@ 2 3 -108.559566339009336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9764 %
Double Excitation Contribution : 45.0236 %
||T1||/||T2|| : 1.1050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.734355 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.510153 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184111 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.332441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.148292
Printed all double excitations greater than 0.134199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6927 %
Double Excitation Contribution : 65.3073 %
||T1||/||T2|| : 0.7288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.584659 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.297774 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.365876 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.598040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.117801
Printed all double excitations greater than 0.161626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2111 %
Double Excitation Contribution : 90.7889 %
||T1||/||T2|| : 0.3185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.296278 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493224 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212581 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.754990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.060700
Printed all double excitations greater than 0.190566
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3827361222 10.4147796734
2 0.4672216545 12.7137479517
3 0.5292007746 14.4002856009
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.785803916787984
@@ 2 2 -108.701318384537217
@@ 2 3 -108.639339264466017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8217 %
Double Excitation Contribution (+/-): 0.1162 % / 4.0621 %
||T1||/||T2|| : 4.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.971354 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.044347 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051852 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.128039 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.092914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5798 %
Double Excitation Contribution (+/-): 13.7480 % / 84.6723 %
||T1||/||T2|| : 0.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.097665 |
| 2 1 | 2 3 | 6 | | 0.028601 |
| 6 5 | 1 2 | 16 | | -0.061485 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.611726 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.362488 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.654387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.025138
Printed all double excitations greater than 0.198414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5021 %
Double Excitation Contribution (+/-): 37.9261 % / 48.5717 %
||T1||/||T2|| : 0.3951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.363491 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.604941 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.525085 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.426827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.073491
Printed all double excitations greater than 0.186008
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 6.48799735D-01 8.79699164D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 6.48799735D-01-8.79699164D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.44033111
2 0.64879974
3 0.64879974
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00879699
3 -0.00879699
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4350299345 11.8377666904
2 0.5703359429 15.5196304704
3 0.6089736992 16.5710173037
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.733510104535398
@@ 3 2 -108.598204096152998
@@ 3 3 -108.559566339796035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9764 %
Double Excitation Contribution : 45.0236 %
||T1||/||T2|| : 1.1050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.734355 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184110 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.510154 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.332441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.148292
Printed all double excitations greater than 0.134199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6927 %
Double Excitation Contribution : 65.3073 %
||T1||/||T2|| : 0.7288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.584659 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.297794 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.598021 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.365896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.117801
Printed all double excitations greater than 0.161626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2111 %
Double Excitation Contribution : 90.7889 %
||T1||/||T2|| : 0.3185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | -0.296278 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.212539 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493182 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.755032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.060700
Printed all double excitations greater than 0.190566
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3827361264 10.4147797864
2 0.4672216473 12.7137477567
3 0.5292008134 14.4002866575
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.785803912637263
@@ 3 2 -108.701318391702415
@@ 3 3 -108.639339225638068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8217 %
Double Excitation Contribution (+/-): 0.1162 % / 4.0621 %
||T1||/||T2|| : 4.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.971354 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.044347 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.128038 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051853 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.092915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5798 %
Double Excitation Contribution (+/-): 13.7480 % / 84.6721 %
||T1||/||T2|| : 0.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.097666 |
| 3 1 | 2 3 | 6 | | 0.028600 |
| 7 5 | 1 2 | 16 | | -0.061490 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.611856 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.362488 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.654256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.025138
Printed all double excitations greater than 0.198414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5023 %
Double Excitation Contribution (+/-): 37.9261 % / 48.5716 %
||T1||/||T2|| : 0.3951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.363493 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.524658 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.604940 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.427253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.073491
Printed all double excitations greater than 0.186008
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4806518795 13.0792029642
2 0.5590987043 15.2138496551
3 0.5724614702 15.5774690104
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.687888159534154
@@ 4 2 -108.609441334692889
@@ 4 3 -108.596078568852704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494349 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494349 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494349 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0629 %
Double Excitation Contribution : 99.9371 %
||T1||/||T2|| : 0.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.016716 |
| 2 3 | 2 1 | 7 | | 0.005643 |
| 3 2 | 1 1 | 4 | | -0.016716 |
| 3 2 | 2 1 | 5 | | 0.005643 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520991 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.464992 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.520991 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.464991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.005018
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4588 %
Double Excitation Contribution : 97.5412 %
||T1||/||T2|| : 0.1588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.105180 |
| 2 3 | 2 1 | 7 | | -0.034534 |
| 3 2 | 1 1 | 4 | | 0.105180 |
| 3 2 | 2 1 | 5 | | -0.034534 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.267851 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.436716 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.478616 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.436716 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.478617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.031361
Printed all double excitations greater than 0.197526
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4125872561 11.2270703466
2 0.4719961887 12.8436696355
3 0.5796649074 15.7734845074
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.755952782904615
@@ 4 2 -108.696543850361365
@@ 4 3 -108.588875131664167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1262 %
Double Excitation Contribution (+/-): 0.0471 % / 99.8267 %
||T1||/||T2|| : 0.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.024393 |
| 3 2 | 1 1 | 4 | | 0.024395 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495937 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.488315 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495937 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.488315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.007104
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4521 %
Double Excitation Contribution (+/-): 0.1151 % / 99.4328 %
||T1||/||T2|| : 0.0674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.045924 |
| 3 2 | 1 1 | 4 | | 0.045922 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.501297 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480288 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.501296 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.480287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.013448
Printed all double excitations greater than 0.199547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2372 %
Double Excitation Contribution (+/-): 2.2522 % / 95.5105 %
||T1||/||T2|| : 0.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.099637 |
| 2 3 | 2 1 | 7 | | 0.035477 |
| 3 2 | 1 1 | 4 | | 0.099637 |
| 3 2 | 2 1 | 5 | | -0.035479 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.788108 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.260738 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.252116 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.260746 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.252123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.029915
Printed all double excitations greater than 0.197750
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550352098 6.9398610810
2 0.4303915839 11.7115507505
3 0.7002695767 19.0553045016
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.913504829229709
@@ 5 2 -108.738148455120381
@@ 5 3 -108.468270462350276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2329 %
Double Excitation Contribution : 3.7671 %
||T1||/||T2|| : 5.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.690200 |
| 7 3 | 1 1 | 22 | | -0.690200 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.060407 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040312 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040312 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.060407 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.057321 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.050369 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.057321 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.050369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5080 %
Double Excitation Contribution : 3.4920 %
||T1||/||T2|| : 5.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.548006 |
| 6 2 | 1 1 | 19 | | 0.558014 |
| 7 3 | 1 1 | 22 | | 0.558014 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.040735 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.045688 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.045688 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.054016 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7431 %
Double Excitation Contribution : 7.2569 %
||T1||/||T2|| : 3.5749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.806213 |
| 6 2 | 1 1 | 19 | | 0.314065 |
| 7 3 | 1 1 | 22 | | 0.314065 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.058146 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.067684 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.093956 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.093956 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.074994 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.074178 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074994 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.074178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192606
Printed all double excitations greater than 0.053877
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1214173692 3.3039346843
2 0.1834034346 4.9906613235
3 0.5026415957 13.6775735805
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.047122669786731
@@ 5 2 -108.985136604461147
@@ 5 3 -108.665898443332594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5034 %
Double Excitation Contribution (+/-): 0.1417 % / 0.3549 %
||T1||/||T2|| : 14.1545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697963 |
| 7 3 | 1 1 | 22 | | 0.697963 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014623 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4390 %
Double Excitation Contribution (+/-): 0.0775 % / 0.4835 %
||T1||/||T2|| : 13.3140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700105 |
| 7 3 | 1 1 | 22 | | 0.700105 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.018022 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.018022 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015299 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5336 %
Double Excitation Contribution (+/-): 0.2046 % / 1.2619 %
||T1||/||T2|| : 8.1971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.968501 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042231 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042231 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.035486 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.035486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024219
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2440686911 6.6414469281
2 0.5675421713 15.4436080786
3 0.7058921588 19.2083027435
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.924471347897210
@@ 6 2 -108.600997867731948
@@ 6 3 -108.462647880246280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3055 %
Double Excitation Contribution : 5.6945 %
||T1||/||T2|| : 4.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.965351 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066354 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.144007 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.085078 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194222
Printed all double excitations greater than 0.047726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1544 %
Double Excitation Contribution : 4.8456 %
||T1||/||T2|| : 4.4314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.950607 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.111548 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2266 %
Double Excitation Contribution : 53.7734 %
||T1||/||T2|| : 0.9272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.154728 |
| 6 1 | 1 2 | 4 | | 0.640652 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.541049 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.187258 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.401247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.135980
Printed all double excitations greater than 0.146661
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1971916175 5.3658568671
2 0.5134336712 13.9712408928
3 0.6904370118 18.7877468019
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.971348421520872
@@ 6 2 -108.655106367853875
@@ 6 3 -108.478103027194436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7972 %
Double Excitation Contribution (+/-): 0.2012 % / 1.0016 %
||T1||/||T2|| : 9.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986750 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023499 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033267 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050923 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.024430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0362 %
Double Excitation Contribution (+/-): 0.1030 % / 0.8608 %
||T1||/||T2|| : 10.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.963498 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.039263 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020738 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.033020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1670 %
Double Excitation Contribution (+/-): 6.6816 % / 50.1513 %
||T1||/||T2|| : 0.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.639134 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.396047 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.249063 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.546567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.131403
Printed all double excitations greater than 0.150775
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2440686911 6.6414469281
2 0.5675421713 15.4436080786
3 0.7058921588 19.2083027435
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.924471347897210
@@ 7 2 -108.600997867731948
@@ 7 3 -108.462647880246280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3055 %
Double Excitation Contribution : 5.6945 %
||T1||/||T2|| : 4.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.965351 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066354 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.144007 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.085078 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194222
Printed all double excitations greater than 0.047726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1544 %
Double Excitation Contribution : 4.8456 %
||T1||/||T2|| : 4.4314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.950607 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.111548 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2266 %
Double Excitation Contribution : 53.7734 %
||T1||/||T2|| : 0.9272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.154728 |
| 7 1 | 1 2 | 4 | | 0.640652 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.541049 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.187258 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.401247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.135980
Printed all double excitations greater than 0.146661
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1971916175 5.3658568671
2 0.5134336712 13.9712408928
3 0.6904370118 18.7877468019
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.971348421520887
@@ 7 2 -108.655106367853875
@@ 7 3 -108.478103027194436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7972 %
Double Excitation Contribution (+/-): 0.2012 % / 1.0016 %
||T1||/||T2|| : 9.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986750 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023499 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033267 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.024430 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0362 %
Double Excitation Contribution (+/-): 0.1030 % / 0.8608 %
||T1||/||T2|| : 10.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.963498 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.039263 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020738 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.033020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1670 %
Double Excitation Contribution (+/-): 6.6816 % / 50.1513 %
||T1||/||T2|| : 0.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.639134 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.396047 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.249063 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.546567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.131403
Printed all double excitations greater than 0.150775
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2345824465 6.3833130814
2 0.2550353695 6.9398654267
3 0.9390542637 25.5529663631
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.933957592504711
@@ 8 2 -108.913504669529516
@@ 8 3 -108.229485775348607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6103 %
Double Excitation Contribution : 2.3897 %
||T1||/||T2|| : 6.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.694699 |
| 7 2 | 1 1 | 4 | | 0.694699 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.031952 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.031953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2328 %
Double Excitation Contribution : 3.7672 %
||T1||/||T2|| : 5.0542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690202 |
| 7 2 | 1 1 | 4 | | 0.690199 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.057318 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.050391 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.057318 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.050390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0822 %
Double Excitation Contribution : 99.9178 %
||T1||/||T2|| : 0.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.014668 |
| 6 3 | 2 1 | 8 | | 0.013797 |
| 7 2 | 1 1 | 4 | | 0.014668 |
| 7 2 | 2 1 | 5 | | -0.013794 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.682223 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.682220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.005735
Printed all double excitations greater than 0.199918
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1834035228 4.9906637233
2 0.2197734239 5.9803390776
3 0.7515812449 20.4515660202
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.985136516270288
@@ 8 2 -108.948766615105924
@@ 8 3 -108.416958794125208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4390 %
Double Excitation Contribution (+/-): 0.0775 % / 0.4835 %
||T1||/||T2|| : 13.3140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700103 |
| 7 2 | 1 1 | 4 | | 0.700106 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015294 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0412 %
Double Excitation Contribution (+/-): 0.0956 % / 0.8632 %
||T1||/||T2|| : 10.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699692 |
| 7 2 | 1 1 | 4 | | -0.699692 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.028653 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.025025 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.028653 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.025025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4285 %
Double Excitation Contribution (+/-): 0.3413 % / 98.2302 %
||T1||/||T2|| : 0.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.050223 |
| 8 1 | 1 3 | 3 | | -0.107510 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690371 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.023904
Printed all double excitations greater than 0.198566
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.1685400390316687
Iter. 1: Coupled cluster CC3 energy : -109.2001304299240019
Iter. 2: Coupled cluster CC3 energy : -109.1930527779060043
Iter. 3: Coupled cluster CC3 energy : -109.1942105135295549
Iter. 4: Coupled cluster CC3 energy : -109.1944557067312331
Iter. 5: Coupled cluster CC3 energy : -109.1945729657170006
Iter. 6: Coupled cluster CC3 energy : -109.1946233765140732
Iter. 7: Coupled cluster CC3 energy : -109.1946395444478810
Iter. 8: Coupled cluster CC3 energy : -109.1946405631612720
Iter. 9: Coupled cluster CC3 energy : -109.1946407504641314
Iter. 10: Coupled cluster CC3 energy : -109.1946407228664953
Iter. 11: Coupled cluster CC3 energy : -109.1946408007235618
Iter. 12: Coupled cluster CC3 energy : -109.1946408106234259
CC3 energy converged to within 0.10D-07 is -109.194640810623
Final 2-norm of the CC vector function: 1.53821493D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7830412909
Total RSTAR energy: -109.1685400390
Total CC3 energy: -109.1946408106
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.559099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3495087151 9.5106159317
2 0.4257590896 11.5854941684
3 0.4863238186 13.2335442773
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.845132095507907
@@ 1 2 -108.768881721009237
@@ 1 3 -108.708316992063956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4059 %
Double Excitation Contribution : 99.5941 %
||T1||/||T2|| : 0.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.039852 |
| 2 2 | 2 1 | 17 | | -0.013532 |
| 3 3 | 1 1 | 18 | | 0.039852 |
| 3 3 | 2 1 | 19 | | -0.013532 |
| 5 5 | 1 2 | 26 | | -0.017882 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385734 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385734 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.781163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.012743
Printed all double excitations greater than 0.199594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284429 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568860 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284429 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284431 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568861 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0800 %
Double Excitation Contribution : 99.9200 %
||T1||/||T2|| : 0.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | -0.015115 |
| 2 2 | 1 1 | 16 | | 0.015480 |
| 2 2 | 2 1 | 17 | | -0.006600 |
| 3 3 | 1 1 | 18 | | -0.015480 |
| 3 3 | 2 1 | 19 | | 0.006600 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.271573 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.271573 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.610279 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.610279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.005657
Printed all double excitations greater than 0.199920
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351328 9.560128
2 0.427372 11.629385
3 0.488917 13.304096
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351267 9.558463
2 0.427316 11.627858
3 0.488829 13.301721
Converged root to diff. 0.000087 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.705811534733442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4103 %
Double Excitation Contribution : 99.5897 %
||T1||/||T2|| : 0.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.040024 |
| 2 2 | 2 1 | 17 | | -0.013573 |
| 3 3 | 1 1 | 18 | | 0.040024 |
| 3 3 | 2 1 | 19 | | -0.013573 |
| 5 5 | 1 2 | 26 | | -0.018284 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385786 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385786 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.781071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.012811
Printed all double excitations greater than 0.199589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284431 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568855 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284431 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284430 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568849 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0736 %
Double Excitation Contribution : 99.9264 %
||T1||/||T2|| : 0.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | -0.014408 |
| 2 2 | 1 1 | 16 | | 0.014887 |
| 2 2 | 2 1 | 17 | | -0.006283 |
| 3 3 | 1 1 | 18 | | -0.014887 |
| 3 3 | 2 1 | 19 | | 0.006283 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.257987 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.257987 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.617672 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.617672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.005424
Printed all double excitations greater than 0.199926
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352743 9.598627
2 0.428627 11.663538
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352713 9.597816
2 0.428600 11.662793
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.766041031989161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4136 %
Double Excitation Contribution : 99.5864 %
||T1||/||T2|| : 0.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.040155 |
| 2 2 | 2 1 | 17 | | -0.013605 |
| 3 3 | 1 1 | 18 | | 0.040155 |
| 3 3 | 2 1 | 19 | | -0.013605 |
| 5 5 | 1 2 | 26 | | -0.018577 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385816 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385816 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.781007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.012862
Printed all double excitations greater than 0.199586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284429 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568852 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284429 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284428 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568847 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354460 9.645353
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354422 9.644320
Converged root to diff. 0.000038 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.840218565573224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4176 %
Double Excitation Contribution : 99.5824 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.040314 |
| 2 2 | 2 1 | 17 | | -0.013644 |
| 3 3 | 1 1 | 18 | | 0.040314 |
| 3 3 | 2 1 | 19 | | -0.013644 |
| 5 5 | 1 2 | 26 | | -0.018932 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.385869 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.385869 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.780916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.012924
Printed all double excitations greater than 0.199582
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.614679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3507563475 9.5445657354
2 0.5331284601 14.5071633603
3 0.5339868917 14.5305224742
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.843884463141563
@@ 1 2 -108.661512350551376
@@ 1 3 -108.660653918885174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1136 %
Double Excitation Contribution (+/-): 0.0463 % / 99.8401 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.023197 |
| 3 3 | 1 1 | 18 | | 0.023197 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006741
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6062 %
Double Excitation Contribution (+/-): 86.5318 % / 10.8620 %
||T1||/||T2|| : 0.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.078120 |
| 2 2 | 2 1 | 17 | | -0.032700 |
| 3 3 | 1 1 | 18 | | 0.078120 |
| 3 3 | 2 1 | 19 | | -0.032700 |
| 5 5 | 1 2 | 26 | | 0.104714 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.204454 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.204454 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.885734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.032287
Printed all double excitations greater than 0.197377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9178 %
Double Excitation Contribution (+/-): 7.7705 % / 89.3117 %
||T1||/||T2|| : 0.1734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.112313 |
| 2 2 | 2 1 | 17 | | -0.044044 |
| 3 3 | 1 1 | 18 | | -0.112313 |
| 3 3 | 2 1 | 19 | | 0.044044 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.909660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.034163
Printed all double excitations greater than 0.197061
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.533987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352774 9.599459
2 0.535920 14.583138
3 0.536584 14.601206
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352710 9.597730
2 0.535833 14.580770
3 0.536504 14.599011
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.658136996455383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1140 %
Double Excitation Contribution (+/-): 0.0463 % / 99.8397 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.023239 |
| 3 3 | 1 1 | 18 | | 0.023239 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006752
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6907 %
Double Excitation Contribution (+/-): 86.4637 % / 10.8455 %
||T1||/||T2|| : 0.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.080307 |
| 2 2 | 2 1 | 17 | | -0.032957 |
| 3 3 | 1 1 | 18 | | 0.080307 |
| 3 3 | 2 1 | 19 | | -0.032957 |
| 5 5 | 1 2 | 26 | | 0.105228 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.204285 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.204285 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.885430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.032807
Printed all double excitations greater than 0.197291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0163 %
Double Excitation Contribution (+/-): 7.7531 % / 89.2306 %
||T1||/||T2|| : 0.1764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.114379 |
| 2 2 | 2 1 | 17 | | -0.044311 |
| 3 3 | 1 1 | 18 | | -0.114379 |
| 3 3 | 2 1 | 19 | | 0.044311 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.909276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.034735
Printed all double excitations greater than 0.196961
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352728 9.598230
2 0.535857 14.581408
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.658783893805932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1140 %
Double Excitation Contribution (+/-): 0.0463 % / 99.8397 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.023239 |
| 3 3 | 1 1 | 18 | | 0.023239 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006752
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6907 %
Double Excitation Contribution (+/-): 86.4637 % / 10.8455 %
||T1||/||T2|| : 0.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.080307 |
| 2 2 | 2 1 | 17 | | -0.032957 |
| 3 3 | 1 1 | 18 | | 0.080307 |
| 3 3 | 2 1 | 19 | | -0.032957 |
| 5 5 | 1 2 | 26 | | 0.105228 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.204285 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.204285 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.885430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.032807
Printed all double excitations greater than 0.197291
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356944 9.712946
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356852 9.710441
Converged root to diff. 0.000092 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.837788671760364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1149 %
Double Excitation Contribution (+/-): 0.0463 % / 99.8388 %
||T1||/||T2|| : 0.0339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.023332 |
| 3 3 | 1 1 | 18 | | 0.023332 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006779
Printed all double excitations greater than 0.199885
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.608974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3824961806 10.4082505283
2 0.4673374721 12.7168995084
3 0.5062766367 13.7764880771
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.812144630052941
@@ 2 2 -108.727303338546875
@@ 2 3 -108.688364173948500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9929 %
Double Excitation Contribution : 73.0071 %
||T1||/||T2|| : 0.6081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.512699 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.637323 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.216419 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.483203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.103909
Printed all double excitations greater than 0.170888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0305 %
Double Excitation Contribution : 99.9695 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.012359 |
| 4 3 | 1 1 | 12 | | 0.012359 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493637 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493632 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493634 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.003496
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0701 %
Double Excitation Contribution : 76.9299 %
||T1||/||T2|| : 0.5476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.475834 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.207259 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.702413 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.426693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.096063
Printed all double excitations greater than 0.175419
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385544 10.491182
2 0.471037 12.817569
3 0.509346 13.860017
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385460 10.488904
2 0.470930 12.814668
3 0.509252 13.857453
Converged root to diff. 0.000094 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.685388773209127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.9974 %
Double Excitation Contribution : 72.0026 %
||T1||/||T2|| : 0.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.522284 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.633462 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215338 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.478436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.105825
Printed all double excitations greater than 0.169709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution : 99.9691 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.012423 |
| 4 3 | 1 1 | 12 | | 0.012423 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493566 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493566 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493566 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003514
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9758 %
Double Excitation Contribution : 75.0242 %
||T1||/||T2|| : 0.5770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.495305 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.183974 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.687484 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.437502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.099952
Printed all double excitations greater than 0.173233
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386525 10.517884
2 0.472243 12.850391
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386490 10.516932
2 0.472199 12.849184
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.722441963113639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.3573 %
Double Excitation Contribution : 71.6427 %
||T1||/||T2|| : 0.6291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.525676 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.632044 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.214944 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.476737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.106503
Printed all double excitations greater than 0.169284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.012445 |
| 4 3 | 1 1 | 12 | | 0.012445 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493544 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493544 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493544 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.003520
Printed all double excitations greater than 0.199969
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388744 10.578251
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388689 10.576752
Converged root to diff. 0.000055 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.805952305191610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1307 %
Double Excitation Contribution : 70.8693 %
||T1||/||T2|| : 0.6411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.532891 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.629057 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.214124 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.472986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.107946
Printed all double excitations greater than 0.168368
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.529201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3667779359 9.9805353336
2 0.3842468467 10.4558885780
3 0.4442840586 12.0895842171
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.827862874719941
@@ 2 2 -108.810393963885645
@@ 2 3 -108.750356752015946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2822 %
Double Excitation Contribution (+/-): 0.1671 % / 18.5506 %
||T1||/||T2|| : 2.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.894446 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.220213 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.333625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.180313
Printed all double excitations greater than 0.086528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9792 %
Double Excitation Contribution (+/-): 18.4154 % / 66.6054 %
||T1||/||T2|| : 0.4197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | -0.374266 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.596830 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.421277 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.216722 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.479348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.077406
Printed all double excitations greater than 0.184413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.8570 %
Double Excitation Contribution (+/-): 22.8242 % / 25.3188 %
||T1||/||T2|| : 1.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.714229 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.470910 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.314032 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.356142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.144024
Printed all double excitations greater than 0.138770
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368229 10.020022
2 0.387138 10.534559
3 0.446982 12.162992
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368194 10.019077
2 0.387052 10.532214
3 0.446898 12.160721
Converged root to diff. 0.000083 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.747742515381262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8609 %
Double Excitation Contribution (+/-): 0.1511 % / 16.9880 %
||T1||/||T2|| : 2.1988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.903143 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.217855 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.315047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.182056
Printed all double excitations greater than 0.082799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0183 %
Double Excitation Contribution (+/-): 18.1247 % / 68.8569 %
||T1||/||T2|| : 0.3869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.077133 |
| 6 5 | 1 2 | 16 | | -0.347079 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.602541 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.417850 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.202302 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.500552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.072162
Printed all double excitations greater than 0.186528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6134 %
Double Excitation Contribution (+/-): 23.7525 % / 26.6341 %
||T1||/||T2|| : 0.9923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.698605 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.480382 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.328183 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.363029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.140874
Printed all double excitations greater than 0.141967
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369114 10.044109
2 0.388986 10.584853
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369104 10.043820
2 0.388930 10.583316
Converged root to diff. 0.000056 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.805711095712027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8173 %
Double Excitation Contribution (+/-): 0.1441 % / 16.0385 %
||T1||/||T2|| : 2.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.908370 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.215885 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.303260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.183104
Printed all double excitations greater than 0.080455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8660 %
Double Excitation Contribution (+/-): 17.9063 % / 70.2277 %
||T1||/||T2|| : 0.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.078244 |
| 6 5 | 1 2 | 16 | | -0.330048 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.605684 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.415264 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.193118 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.513350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.068894
Printed all double excitations greater than 0.187759
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369378 10.051286
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369377 10.051253
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.825264038812350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1081 %
Double Excitation Contribution (+/-): 0.1417 % / 15.7502 %
||T1||/||T2|| : 2.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.909954 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.215403 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.299512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.183421
Printed all double excitations greater than 0.079729
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.608974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3824961373 10.4082493507
2 0.5062765242 13.7764850172
3 0.5355877514 14.5740840814
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.812144673329954
@@ 3 2 -108.688364286398283
@@ 3 3 -108.659053059227944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9929 %
Double Excitation Contribution : 73.0071 %
||T1||/||T2|| : 0.6081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.512699 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216417 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.637324 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.483202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.103909
Printed all double excitations greater than 0.170888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0704 %
Double Excitation Contribution : 76.9296 %
||T1||/||T2|| : 0.5476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.475837 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.207263 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.426699 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.702407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.096063
Printed all double excitations greater than 0.175419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1459 %
Double Excitation Contribution : 56.8541 %
||T1||/||T2|| : 0.8711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | -0.651560 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.297152 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.359189 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.155613 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.500308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.131371
Printed all double excitations greater than 0.150803
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384705 10.468352
2 0.470011 12.789660
3 0.508498 13.836942
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385481 10.489484
2 0.470960 12.815475
3 0.509283 13.858290
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385457 10.488830
2 0.470933 12.814733
3 0.509264 13.857784
Converged root to diff. 0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.685376593293725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.9993 %
Double Excitation Contribution : 72.0007 %
||T1||/||T2|| : 0.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.522302 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215313 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.633434 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.478462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.105829
Printed all double excitations greater than 0.169706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution : 99.9691 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.012422 |
| 4 2 | 1 1 | 7 | | -0.012422 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493568 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493568 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493568 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003514
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9566 %
Double Excitation Contribution : 75.0434 %
||T1||/||T2|| : 0.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.495114 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.183959 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.437477 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.687639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.099913
Printed all double excitations greater than 0.173255
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386525 10.517888
2 0.472243 12.850387
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386490 10.516936
2 0.472199 12.849183
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.722442023269437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.3574 %
Double Excitation Contribution : 71.6426 %
||T1||/||T2|| : 0.6291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.525677 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.214945 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.632044 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.476736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.106503
Printed all double excitations greater than 0.169284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.012444 |
| 4 2 | 1 1 | 7 | | -0.012444 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493544 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493544 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493544 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.003520
Printed all double excitations greater than 0.199969
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388744 10.578251
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388689 10.576752
Converged root to diff. 0.000055 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.805952304787553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1307 %
Double Excitation Contribution : 70.8693 %
||T1||/||T2|| : 0.6411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.532891 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.214124 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.629057 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.472986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.107946
Printed all double excitations greater than 0.168368
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.529201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3667778176 9.9805321154
2 0.3842468585 10.4558888992
3 0.4442839825 12.0895821466
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.827862992987491
@@ 3 2 -108.810393952083714
@@ 3 3 -108.750356828107655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2821 %
Double Excitation Contribution (+/-): 0.1671 % / 18.5507 %
||T1||/||T2|| : 2.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.894446 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.220194 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.333644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.180313
Printed all double excitations greater than 0.086528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9789 %
Double Excitation Contribution (+/-): 18.4154 % / 66.6057 %
||T1||/||T2|| : 0.4197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | -0.374262 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.216641 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.596910 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.421277 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.479272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.077405
Printed all double excitations greater than 0.184414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.8569 %
Double Excitation Contribution (+/-): 22.8241 % / 25.3190 %
||T1||/||T2|| : 1.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.714228 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.313648 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.470909 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.356529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.144023
Printed all double excitations greater than 0.138770
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368229 10.020027
2 0.387138 10.534557
3 0.446982 12.162995
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368194 10.019080
2 0.387052 10.532210
3 0.446898 12.160724
Converged root to diff. 0.000083 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.747742422815747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8608 %
Double Excitation Contribution (+/-): 0.1511 % / 16.9881 %
||T1||/||T2|| : 2.1988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.903143 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.217855 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.315047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.182056
Printed all double excitations greater than 0.082799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0170 %
Double Excitation Contribution (+/-): 18.1248 % / 68.8582 %
||T1||/||T2|| : 0.3868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.077134 |
| 7 5 | 1 2 | 16 | | -0.347060 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.202252 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.602592 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.417851 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.500516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.072158
Printed all double excitations greater than 0.186529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6137 %
Double Excitation Contribution (+/-): 23.7525 % / 26.6338 %
||T1||/||T2|| : 0.9923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.698607 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.327715 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.480382 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.363494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.140874
Printed all double excitations greater than 0.141967
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369114 10.044110
2 0.388986 10.584853
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369104 10.043821
2 0.388930 10.583316
Converged root to diff. 0.000057 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.805711096878284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8173 %
Double Excitation Contribution (+/-): 0.1441 % / 16.0386 %
||T1||/||T2|| : 2.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.908370 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.215889 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.303256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.183104
Printed all double excitations greater than 0.080455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8661 %
Double Excitation Contribution (+/-): 17.9063 % / 70.2276 %
||T1||/||T2|| : 0.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.078243 |
| 7 5 | 1 2 | 16 | | -0.330050 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.193112 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.605690 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.415264 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.513343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.068894
Printed all double excitations greater than 0.187759
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369378 10.051286
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369377 10.051254
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.825264015253893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1081 %
Double Excitation Contribution (+/-): 0.1417 % / 15.7502 %
||T1||/||T2|| : 2.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.909954 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.215403 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.299513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.183421
Printed all double excitations greater than 0.079729
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.572461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4254550285 11.5772202459
2 0.4858266773 13.2200163757
3 0.5058411017 13.7646365667
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.769185782076221
@@ 4 2 -108.708814133312842
@@ 4 3 -108.688799708953894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494351 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494351 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494351 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0415 %
Double Excitation Contribution : 99.9585 %
||T1||/||T2|| : 0.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.011141 |
| 2 3 | 2 1 | 7 | | -0.004758 |
| 3 2 | 1 1 | 4 | | 0.011141 |
| 3 2 | 2 1 | 5 | | -0.004758 |
| 4 1 | 1 3 | 3 | | 0.010898 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.391869 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.310285 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.559874 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.310285 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.559874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.004074
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6660 %
Double Excitation Contribution : 99.3340 %
||T1||/||T2|| : 0.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.052746 |
| 2 3 | 2 1 | 7 | | -0.020042 |
| 3 2 | 1 1 | 4 | | 0.052746 |
| 3 2 | 2 1 | 5 | | -0.020042 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.580545 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.547878 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.547878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.016322
Printed all double excitations greater than 0.199333
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426946 11.617797
2 0.488240 13.285686
3 0.507743 13.816384
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426904 11.616659
2 0.488174 13.283880
3 0.507689 13.814930
Converged root to diff. 0.000053 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.686951473593282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494348 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494348 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494348 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0386 %
Double Excitation Contribution : 99.9614 %
||T1||/||T2|| : 0.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.010783 |
| 2 3 | 2 1 | 7 | | -0.004560 |
| 3 2 | 1 1 | 4 | | 0.010783 |
| 3 2 | 2 1 | 5 | | -0.004560 |
| 4 1 | 1 3 | 3 | | 0.010436 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.374028 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.318233 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.561528 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.318233 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.561528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.003929
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7108 %
Double Excitation Contribution : 99.2892 %
||T1||/||T2|| : 0.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.054617 |
| 2 3 | 2 1 | 7 | | -0.020629 |
| 3 2 | 1 1 | 4 | | 0.054617 |
| 3 2 | 2 1 | 5 | | -0.020629 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.577884 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.547860 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.547860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.016862
Printed all double excitations greater than 0.199288
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427331 11.628275
2 0.488853 13.302361
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427316 11.627873
2 0.488830 13.301736
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.705811005476264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494348 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494348 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494348 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0377 %
Double Excitation Contribution : 99.9623 %
||T1||/||T2|| : 0.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.010659 |
| 2 3 | 2 1 | 7 | | -0.004497 |
| 3 2 | 1 1 | 4 | | 0.010659 |
| 3 2 | 2 1 | 5 | | -0.004497 |
| 4 1 | 1 3 | 3 | | 0.010309 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.369088 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.320562 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.561845 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.320562 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.561845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.003883
Printed all double excitations greater than 0.199962
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428627 11.663524
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428599 11.662776
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.766041647712981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494345 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494345 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494345 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.579665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3516448901 9.5687442106
2 0.4035333976 10.9807023225
3 0.4870534194 13.2533977257
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.842995920501465
@@ 4 2 -108.791107413065887
@@ 4 3 -108.707587391236970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1138 %
Double Excitation Contribution (+/-): 0.0463 % / 99.8399 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.023221 |
| 3 2 | 1 1 | 4 | | 0.023221 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492437 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491946 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492437 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006747
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3174 %
Double Excitation Contribution (+/-): 0.1429 % / 99.5396 %
||T1||/||T2|| : 0.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.038572 |
| 3 2 | 1 1 | 4 | | 0.038572 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.474474 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.499097 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.474474 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.499097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.011268
Printed all double excitations greater than 0.199682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2756 %
Double Excitation Contribution (+/-): 0.7246 % / 98.9999 %
||T1||/||T2|| : 0.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.033920 |
| 2 3 | 2 1 | 7 | | 0.015074 |
| 3 2 | 1 1 | 4 | | 0.033920 |
| 3 2 | 2 1 | 5 | | -0.015074 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.920112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.010499
Printed all double excitations greater than 0.199724
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353899 9.630085
2 0.406352 11.057405
3 0.490878 13.357457
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353808 9.627616
2 0.406240 11.054355
3 0.490726 13.353331
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353812 9.627714
2 0.406245 11.054476
3 0.490732 13.353495
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.703908869741724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1140 %
Double Excitation Contribution (+/-): 0.0463 % / 99.8397 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.023243 |
| 3 2 | 1 1 | 4 | | 0.023243 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492492 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491880 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492492 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006753
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3224 %
Double Excitation Contribution (+/-): 0.1407 % / 99.5369 %
||T1||/||T2|| : 0.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.038864 |
| 3 2 | 1 1 | 4 | | 0.038864 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.476149 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.498331 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.476149 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.498331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.011357
Printed all double excitations greater than 0.199677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2908 %
Double Excitation Contribution (+/-): 0.7506 % / 98.9585 %
||T1||/||T2|| : 0.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.034906 |
| 2 3 | 2 1 | 7 | | 0.015350 |
| 3 2 | 1 1 | 4 | | 0.034906 |
| 3 2 | 2 1 | 5 | | -0.015350 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.919393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.010785
Printed all double excitations greater than 0.199709
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355761 9.680746
2 0.408643 11.119741
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355707 9.679275
2 0.408578 11.117968
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.786062985921333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1144 %
Double Excitation Contribution (+/-): 0.0463 % / 99.8393 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.023280 |
| 3 2 | 1 1 | 4 | | 0.023280 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492575 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491787 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492575 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006764
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3270 %
Double Excitation Contribution (+/-): 0.1388 % / 99.5342 %
||T1||/||T2|| : 0.0573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.039131 |
| 3 2 | 1 1 | 4 | | 0.039131 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.477586 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.497600 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.477586 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.497600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.011438
Printed all double excitations greater than 0.199673
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356879 9.711174
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356853 9.710477
Converged root to diff. 0.000026 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.837787336458177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1147 %
Double Excitation Contribution (+/-): 0.0463 % / 99.8390 %
||T1||/||T2|| : 0.0339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.023312 |
| 3 2 | 1 1 | 4 | | 0.023312 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492652 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491703 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492652 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006773
Printed all double excitations greater than 0.199885
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.700270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2313383067 6.2950355452
2 0.3552052085 9.6656254031
3 0.6533822471 17.7794353608
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.963302503955390
@@ 5 2 -108.839435602077685
@@ 5 3 -108.541258563559850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3312 %
Double Excitation Contribution : 3.6688 %
||T1||/||T2|| : 5.1241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.691723 |
| 7 3 | 1 1 | 22 | | -0.691723 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.039184 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040603 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040603 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.039184 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064948 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060953 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064948 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.060953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8969 %
Double Excitation Contribution : 3.1031 %
||T1||/||T2|| : 5.5880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.376777 |
| 6 2 | 1 1 | 19 | | 0.628624 |
| 7 3 | 1 1 | 22 | | 0.628624 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.041816 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.041816 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062002 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8987 %
Double Excitation Contribution : 9.1013 %
||T1||/||T2|| : 3.1603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.872882 |
| 6 2 | 1 1 | 19 | | 0.224076 |
| 7 3 | 1 1 | 22 | | 0.224076 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064669 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082584 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.106125 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.106125 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.089962 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.084724 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.089962 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.084724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190682
Printed all double excitations greater than 0.060337
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232572 6.328600
2 0.358929 9.766957
3 0.654625 17.813254
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.654625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232541 6.327773
2 0.358841 9.764572
3 0.654595 17.812436
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.540045818722803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3300 %
Double Excitation Contribution : 3.6700 %
||T1||/||T2|| : 5.1233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.691696 |
| 7 3 | 1 1 | 22 | | -0.691696 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.039730 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040593 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040593 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.039730 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064792 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060687 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064792 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.060687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8773 %
Double Excitation Contribution : 3.1227 %
||T1||/||T2|| : 5.5699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.383114 |
| 6 2 | 1 1 | 19 | | 0.626543 |
| 7 3 | 1 1 | 22 | | 0.626543 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.042059 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.042059 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061923 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.035342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9414 %
Double Excitation Contribution : 9.0586 %
||T1||/||T2|| : 3.1685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.871202 |
| 6 2 | 1 1 | 19 | | 0.227063 |
| 7 3 | 1 1 | 22 | | 0.227063 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064580 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082291 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105882 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105882 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.089521 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.084601 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.089521 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.084601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.190726
Printed all double excitations greater than 0.060195
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238810 6.498353
2 0.376220 10.237473
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238502 6.489980
2 0.375419 10.215664
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238516 6.490360
2 0.375456 10.216679
Converged root to diff. -0.000037 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.819184741719468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3285 %
Double Excitation Contribution : 3.6715 %
||T1||/||T2|| : 5.1222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.691573 |
| 7 3 | 1 1 | 22 | | -0.691573 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.042293 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040562 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040562 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.042293 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.064028 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.059225 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.064028 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.059225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7859 %
Double Excitation Contribution : 3.2141 %
||T1||/||T2|| : 5.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.413594 |
| 6 2 | 1 1 | 19 | | 0.616046 |
| 7 3 | 1 1 | 22 | | 0.616046 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.043235 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.043235 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061361 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035856
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240808 6.552730
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240774 6.551790
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.953866933951062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3287 %
Double Excitation Contribution : 3.6713 %
||T1||/||T2|| : 5.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.691529 |
| 7 3 | 1 1 | 22 | | -0.691529 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.043234 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040533 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040533 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.043234 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.063702 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.058662 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063702 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.058662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038321
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.502642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1210649957 3.2943461130
2 0.1740962286 4.7373993665
3 0.4960617844 13.4985278071
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.073575814901204
@@ 5 2 -109.020544582002714
@@ 5 3 -108.698579026228444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4733 %
Double Excitation Contribution (+/-): 0.1325 % / 0.3942 %
||T1||/||T2|| : 13.7430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698947 |
| 7 3 | 1 1 | 22 | | 0.698947 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016667 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4505 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4652 %
||T1||/||T2|| : 13.4531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.701103 |
| 7 3 | 1 1 | 22 | | 0.701103 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015047 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015047 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016967 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0592 %
Double Excitation Contribution (+/-): 0.2245 % / 1.7163 %
||T1||/||T2|| : 7.1080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.967668 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047028 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047028 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.050756 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.050756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027863
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121104 3.295404
2 0.174191 4.739976
3 0.496085 13.499162
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.698555702870920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4733 %
Double Excitation Contribution (+/-): 0.1325 % / 0.3942 %
||T1||/||T2|| : 13.7430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698946 |
| 7 3 | 1 1 | 22 | | 0.698946 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016667 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4505 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4652 %
||T1||/||T2|| : 13.4531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.701103 |
| 7 3 | 1 1 | 22 | | 0.701103 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015047 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015047 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016967 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0592 %
Double Excitation Contribution (+/-): 0.2245 % / 1.7163 %
||T1||/||T2|| : 7.1080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.967668 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047028 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047028 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.050756 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.050756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027863
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122864 3.343305
2 0.178145 4.847565
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122847 3.342843
2 0.178102 4.846402
Converged root to diff. 0.000043 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.016538808126953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4769 %
Double Excitation Contribution (+/-): 0.1320 % / 0.3911 %
||T1||/||T2|| : 13.7897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698834 |
| 7 3 | 1 1 | 22 | | 0.698834 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016467 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4495 %
Double Excitation Contribution (+/-): 0.0832 % / 0.4673 %
||T1||/||T2|| : 13.4407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700999 |
| 7 3 | 1 1 | 22 | | 0.700999 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014976 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014976 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016826 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014839
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123103 3.349793
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123102 3.349764
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.071539233646476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4774 %
Double Excitation Contribution (+/-): 0.1319 % / 0.3907 %
||T1||/||T2|| : 13.7970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698821 |
| 7 3 | 1 1 | 22 | | 0.698821 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016445 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014458
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.705892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2337635603 6.3610300526
2 0.5470759145 14.8866929014
3 0.6386892766 17.3796192969
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.960877250361534
@@ 6 2 -108.647564896125871
@@ 6 3 -108.555951534003412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2972 %
Double Excitation Contribution : 6.7028 %
||T1||/||T2|| : 3.7308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.960914 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076814 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.158104 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094350 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193181
Printed all double excitations greater than 0.051780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2617 %
Double Excitation Contribution : 7.7383 %
||T1||/||T2|| : 3.4529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.934016 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.181370 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.078603 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.068630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192106
Printed all double excitations greater than 0.055636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3719 %
Double Excitation Contribution : 66.6281 %
||T1||/||T2|| : 0.7077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.227778 |
| 6 1 | 1 2 | 4 | | 0.506324 |
| 6 1 | 1 3 | 7 | | -0.123474 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.598970 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.218399 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.462403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.115537
Printed all double excitations greater than 0.163252
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234544 6.382280
2 0.548311 14.920315
3 0.641357 17.452213
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.641357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234515 6.381482
2 0.548266 14.919067
3 0.641256 17.449477
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.641256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234516 6.381512
2 0.548267 14.919115
3 0.641261 17.449589
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.553380196444095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3190 %
Double Excitation Contribution : 6.6810 %
||T1||/||T2|| : 3.7374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.961018 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076500 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.157903 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094216 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4182 %
Double Excitation Contribution : 7.5818 %
||T1||/||T2|| : 3.4914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.934957 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.178200 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.078488 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.192269
Printed all double excitations greater than 0.055070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6423 %
Double Excitation Contribution : 66.3577 %
||T1||/||T2|| : 0.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.223786 |
| 6 1 | 1 2 | 4 | | 0.510504 |
| 6 1 | 1 3 | 7 | | -0.124453 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.597520 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.216850 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.461906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.116004
Printed all double excitations greater than 0.162920
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235506 6.408434
2 0.549820 14.961351
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235491 6.408024
2 0.549795 14.960690
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.644845553270073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3495 %
Double Excitation Contribution : 6.6505 %
||T1||/||T2|| : 3.7465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.961163 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076088 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.157600 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094010 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193235
Printed all double excitations greater than 0.051577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6132 %
Double Excitation Contribution : 7.3868 %
||T1||/||T2|| : 3.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.936139 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174178 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.078263 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054357
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238232 6.482628
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238213 6.482095
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.956428202275134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4470 %
Double Excitation Contribution : 6.5530 %
||T1||/||T2|| : 3.7763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.961629 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074928 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.156545 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093257 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193336
Printed all double excitations greater than 0.051198
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.690437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1883126098 5.1242467764
2 0.4983021009 13.5594899191
3 0.6024901705 16.3945915128
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.006328200839960
@@ 6 2 -108.696338709763893
@@ 6 3 -108.592150640100783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution (+/-): 0.2367 % / 1.1201 %
||T1||/||T2|| : 8.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.987088 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024617 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031277 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056805 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026250 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6715 %
Double Excitation Contribution (+/-): 0.1095 % / 1.2190 %
||T1||/||T2|| : 8.6182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.965858 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.059947 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025462 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.043625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6230 %
Double Excitation Contribution (+/-): 14.6666 % / 71.7104 %
||T1||/||T2|| : 0.3971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.090975 |
| 6 1 | 1 2 | 4 | | 0.339094 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.548114 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.371616 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.606989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.073819
Printed all double excitations greater than 0.185878
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189321 5.151686
2 0.499616 13.595250
3 0.606350 16.499632
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189284 5.150673
2 0.499566 13.593889
3 0.606191 16.495295
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189285 5.150715
2 0.499568 13.593945
3 0.606197 16.495469
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.588443463486428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6472 %
Double Excitation Contribution (+/-): 0.2354 % / 1.1175 %
||T1||/||T2|| : 8.5393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.987070 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024509 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031487 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056718 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026204 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6963 %
Double Excitation Contribution (+/-): 0.1091 % / 1.1947 %
||T1||/||T2|| : 8.7007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.965815 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.058681 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025218 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.043138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1884 %
Double Excitation Contribution (+/-): 14.3585 % / 71.4530 %
||T1||/||T2|| : 0.4066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.091200 |
| 6 1 | 1 2 | 4 | | 0.348590 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.544312 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.367646 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.608896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.075335
Printed all double excitations greater than 0.185269
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190369 5.180206
2 0.500994 13.632748
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190357 5.179881
2 0.500978 13.632310
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.693662625109241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6518 %
Double Excitation Contribution (+/-): 0.2340 % / 1.1143 %
||T1||/||T2|| : 8.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.987053 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024376 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031696 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056601 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026173 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7226 %
Double Excitation Contribution (+/-): 0.1087 % / 1.1688 %
||T1||/||T2|| : 8.7910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.965780 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.057347 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024964 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.042518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022605
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192908 5.249291
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192893 5.248878
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.001748094464915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6666 %
Double Excitation Contribution (+/-): 0.2300 % / 1.1034 %
||T1||/||T2|| : 8.6022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.987028 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024054 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032103 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.056183 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.025999 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023094
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.705892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2337635603 6.3610300526
2 0.5470759145 14.8866929014
3 0.6386892766 17.3796192969
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.960877250361534
@@ 7 2 -108.647564896125857
@@ 7 3 -108.555951534003412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2972 %
Double Excitation Contribution : 6.7028 %
||T1||/||T2|| : 3.7308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.960914 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076814 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.158104 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094350 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193181
Printed all double excitations greater than 0.051780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2617 %
Double Excitation Contribution : 7.7383 %
||T1||/||T2|| : 3.4529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.934016 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.181370 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.068630 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.078603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192106
Printed all double excitations greater than 0.055636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3719 %
Double Excitation Contribution : 66.6281 %
||T1||/||T2|| : 0.7077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.227778 |
| 7 1 | 1 2 | 4 | | 0.506324 |
| 7 1 | 1 3 | 7 | | -0.123474 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.598970 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.218399 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.462403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.115537
Printed all double excitations greater than 0.163252
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234544 6.382280
2 0.548311 14.920315
3 0.641357 17.452213
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.641357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234515 6.381482
2 0.548266 14.919067
3 0.641256 17.449477
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.641256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234516 6.381512
2 0.548267 14.919115
3 0.641261 17.449589
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.553380196444095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3190 %
Double Excitation Contribution : 6.6810 %
||T1||/||T2|| : 3.7374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.961018 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076500 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.157903 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094216 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4182 %
Double Excitation Contribution : 7.5818 %
||T1||/||T2|| : 3.4914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.934957 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.178200 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067005 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.078488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.192269
Printed all double excitations greater than 0.055070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6423 %
Double Excitation Contribution : 66.3577 %
||T1||/||T2|| : 0.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.223786 |
| 7 1 | 1 2 | 4 | | 0.510504 |
| 7 1 | 1 3 | 7 | | -0.124453 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.597520 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.216850 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.461906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.116004
Printed all double excitations greater than 0.162920
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235506 6.408434
2 0.549820 14.961351
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235491 6.408024
2 0.549795 14.960690
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.644845553270073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3495 %
Double Excitation Contribution : 6.6505 %
||T1||/||T2|| : 3.7465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.961163 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.076088 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.157600 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094010 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193235
Printed all double excitations greater than 0.051577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6132 %
Double Excitation Contribution : 7.3868 %
||T1||/||T2|| : 3.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.936139 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174178 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064910 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.078263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054357
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238232 6.482628
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238213 6.482095
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.956428202275134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4470 %
Double Excitation Contribution : 6.5530 %
||T1||/||T2|| : 3.7763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.961629 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074928 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.156545 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093257 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193336
Printed all double excitations greater than 0.051198
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.690437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1883126098 5.1242467764
2 0.4983021009 13.5594899191
3 0.6024901705 16.3945915128
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.006328200839960
@@ 7 2 -108.696338709763879
@@ 7 3 -108.592150640100783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution (+/-): 0.2367 % / 1.1201 %
||T1||/||T2|| : 8.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.987088 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024617 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031277 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026250 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056805 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6715 %
Double Excitation Contribution (+/-): 0.1095 % / 1.2190 %
||T1||/||T2|| : 8.6182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.965858 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.059947 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025462 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.043625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6230 %
Double Excitation Contribution (+/-): 14.6666 % / 71.7104 %
||T1||/||T2|| : 0.3971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.090975 |
| 7 1 | 1 2 | 4 | | 0.339094 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.548114 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.371616 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.606989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.073819
Printed all double excitations greater than 0.185878
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189321 5.151686
2 0.499616 13.595250
3 0.606350 16.499632
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189284 5.150673
2 0.499566 13.593889
3 0.606191 16.495295
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189285 5.150715
2 0.499568 13.593945
3 0.606197 16.495469
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.588443463486428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6472 %
Double Excitation Contribution (+/-): 0.2354 % / 1.1175 %
||T1||/||T2|| : 8.5393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.987070 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024509 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031487 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026204 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056718 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6963 %
Double Excitation Contribution (+/-): 0.1091 % / 1.1947 %
||T1||/||T2|| : 8.7007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.965815 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.058681 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025218 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.043138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1884 %
Double Excitation Contribution (+/-): 14.3585 % / 71.4530 %
||T1||/||T2|| : 0.4066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.091200 |
| 7 1 | 1 2 | 4 | | 0.348590 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.544312 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.367646 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.608896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.075335
Printed all double excitations greater than 0.185269
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190369 5.180206
2 0.500994 13.632748
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190357 5.179881
2 0.500978 13.632310
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.693662625109241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6518 %
Double Excitation Contribution (+/-): 0.2340 % / 1.1143 %
||T1||/||T2|| : 8.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.987053 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024376 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031696 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026173 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056601 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7226 %
Double Excitation Contribution (+/-): 0.1087 % / 1.1688 %
||T1||/||T2|| : 8.7910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.965780 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.057347 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024964 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.042518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022605
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192908 5.249291
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192893 5.248878
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.001748094464915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6666 %
Double Excitation Contribution (+/-): 0.2300 % / 1.1034 %
||T1||/||T2|| : 8.6022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.987028 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.024054 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032103 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.025999 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.056183 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023094
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.939054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2047755988 5.5722274960
2 0.2234548226 6.0805150301
3 0.8116356601 22.0857297852
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.989865211813523
@@ 8 2 -108.971185988067134
@@ 8 3 -108.383005150534942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0222 %
Double Excitation Contribution : 1.9778 %
||T1||/||T2|| : 7.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.697434 |
| 7 2 | 1 1 | 4 | | 0.697434 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006623 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006623 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010906 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010906 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.007739 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007635 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.007739 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007635 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014788 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006841 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014788 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006841 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012357 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006203 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022327 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010197 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021778 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.014718 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014534 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016625 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015947 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012357 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006203 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021778 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.014718 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022327 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010197 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014534 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015947 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016625 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009320 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009320 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022354 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005662 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022354 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008609 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005832 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005969 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006444 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010573 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008053 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013418 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010573 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005707 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005917 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012902 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006790 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007070 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012902 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024135 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008256 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007070 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024135 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006790 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007121 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008145 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005662 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022354 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022354 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008609 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005832 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005969 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006444 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008053 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013418 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010573 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010573 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005707 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006790 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005917 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012902 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007070 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012902 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008256 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024135 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006790 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007070 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024135 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007121 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008145 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012357 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.007551 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.007380 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014534 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007335 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013309 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006203 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.013012 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008641 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019962 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008793 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007073 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007440 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007003 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011901 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005878 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020640 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006902 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006168 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006645 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006203 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.007551 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.007380 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007003 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012357 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011901 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.013012 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008641 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020640 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008793 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007073 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007440 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006645 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006168 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005878 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014534 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019962 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007335 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013309 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.005625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3416 %
Double Excitation Contribution : 3.6584 %
||T1||/||T2|| : 5.1317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691902 |
| 7 2 | 1 1 | 4 | | 0.691902 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.065781 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.062769 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.065781 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.062769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196308
Printed all double excitations greater than 0.038254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0759 %
Double Excitation Contribution : 99.9241 %
||T1||/||T2|| : 0.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.017577 |
| 6 3 | 2 1 | 8 | | 0.008163 |
| 7 2 | 1 1 | 4 | | 0.017577 |
| 7 2 | 2 1 | 5 | | -0.008163 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684146 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.005511
Printed all double excitations greater than 0.199924
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.811636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209484 5.700340
2 0.228044 6.205394
3 0.818939 22.284472
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.818939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209245 5.693855
2 0.227810 6.199022
3 0.818545 22.273751
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.818545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209258 5.694197
2 0.227822 6.199357
3 0.818566 22.274326
Converged root to diff. -0.000021 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.376074370297687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9888 %
Double Excitation Contribution : 2.0112 %
||T1||/||T2|| : 6.9801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.697235 |
| 7 2 | 1 1 | 4 | | 0.697235 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006629 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006629 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010983 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010983 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.007900 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007725 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.007900 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007725 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014838 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006874 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014838 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006874 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012357 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006205 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023347 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010735 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022628 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.015196 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014530 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016663 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015957 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012357 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006205 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022628 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.015196 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023347 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010735 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014530 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015957 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016663 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009354 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009354 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022362 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005762 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022362 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008603 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005793 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005961 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006455 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010593 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008058 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013430 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010593 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005714 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006012 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012955 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006796 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007053 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012955 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024142 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008261 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007053 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024142 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006796 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007135 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008159 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005762 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022362 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022362 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008603 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005793 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005961 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006455 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008058 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013430 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010593 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010593 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005714 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006796 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006012 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012955 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007053 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012955 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008261 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024142 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006796 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007053 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024142 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007135 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008159 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012357 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008653 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.007924 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014530 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007333 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013294 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006205 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012513 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008646 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019940 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008791 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007091 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007435 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007933 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.012385 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005761 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020646 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006910 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006155 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006630 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006205 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008653 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.007924 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007933 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012357 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.012385 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012513 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008646 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020646 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008791 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007091 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007435 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006630 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006155 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005761 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014530 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019940 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007333 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013294 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.005673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3350 %
Double Excitation Contribution : 3.6650 %
||T1||/||T2|| : 5.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691800 |
| 7 2 | 1 1 | 4 | | 0.691800 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.065334 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.061791 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.065334 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.061791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0758 %
Double Excitation Contribution : 99.9242 %
||T1||/||T2|| : 0.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.017466 |
| 6 3 | 2 1 | 8 | | 0.008357 |
| 7 2 | 1 1 | 4 | | 0.017466 |
| 7 2 | 2 1 | 5 | | -0.008357 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684141 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.005506
Printed all double excitations greater than 0.199924
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222427 6.052544
2 0.240975 6.557261
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222227 6.047116
2 0.240772 6.551727
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222230 6.047198
2 0.240775 6.551811
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.953866193554347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8945 %
Double Excitation Contribution : 2.1055 %
||T1||/||T2|| : 6.8187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.696649 |
| 7 2 | 1 1 | 4 | | 0.696649 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006665 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006665 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011251 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011251 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.008379 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007989 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.008379 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007989 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015001 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006992 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015001 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006992 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012339 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006206 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026009 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012120 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.024828 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016421 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014496 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016726 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015943 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012339 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006206 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.024828 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016421 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026009 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012120 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014496 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015943 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016726 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009480 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009480 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022362 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006041 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022362 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008537 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005922 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006482 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010644 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008066 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013455 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010644 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006302 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013086 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006813 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007000 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013086 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024135 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008273 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007000 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024135 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006813 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007176 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008197 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006041 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022362 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022362 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008537 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005922 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006482 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008066 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013455 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010644 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010644 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006813 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006302 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013086 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007000 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013086 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008273 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024135 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006813 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007000 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024135 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007176 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008197 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012339 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.011686 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009365 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014496 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007320 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013219 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006206 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011009 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008660 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019796 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008763 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007146 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007411 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.010504 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013666 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020580 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006934 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006113 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006585 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006206 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.011686 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009365 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.010504 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012339 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013666 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011009 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008660 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020580 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008763 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007146 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007411 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006585 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006113 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014496 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019796 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007320 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013219 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.005804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3289 %
Double Excitation Contribution : 3.6711 %
||T1||/||T2|| : 5.1225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691530 |
| 7 2 | 1 1 | 4 | | 0.691530 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.063710 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.058661 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.063710 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.058661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038320
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222508 6.054763
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222504 6.054653
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.972136398860940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8924 %
Double Excitation Contribution : 2.1076 %
||T1||/||T2|| : 6.8152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.696638 |
| 7 2 | 1 1 | 4 | | 0.696638 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006668 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006668 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011258 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011258 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.008392 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.008001 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.008392 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.008001 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015008 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006998 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015008 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006998 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012338 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006206 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026055 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012154 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.024867 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016452 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014497 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016725 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015942 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012338 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006206 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.024867 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016452 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026055 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012154 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014497 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015942 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016725 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009486 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009486 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022362 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006041 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022362 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008535 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.005921 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006484 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010646 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008066 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013456 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010646 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006306 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013087 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006814 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007000 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013087 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024137 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008274 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007000 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024137 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006814 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007179 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008198 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006041 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022362 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022362 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008535 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.005921 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006484 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008066 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013456 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010646 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010646 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006814 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006306 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013087 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007000 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013087 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008274 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024137 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006814 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007000 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024137 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007179 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008198 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012338 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.011738 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009397 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014497 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007320 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013217 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006206 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010989 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008662 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019789 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008762 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007148 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007411 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.010550 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013694 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020573 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006935 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006113 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006585 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006206 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.011738 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009397 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.010550 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012338 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013694 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010989 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008662 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020573 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008762 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007148 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007411 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006585 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006113 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014497 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019789 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007320 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013217 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.005807
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.751581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696996832 4.6177632794
2 0.1992590724 5.4221151754
3 0.6580146607 17.9054897468
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.024941127440854
@@ 8 2 -108.995381738261386
@@ 8 3 -108.536626149970502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4524 %
Double Excitation Contribution (+/-): 0.0855 % / 0.4621 %
||T1||/||T2|| : 13.4766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701213 |
| 7 2 | 1 1 | 4 | | 0.701213 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017086 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9427 %
Double Excitation Contribution (+/-): 0.1057 % / 0.9515 %
||T1||/||T2|| : 9.6738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700390 |
| 7 2 | 1 1 | 4 | | -0.700390 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.033125 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.031872 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.033125 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.031872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0735 %
Double Excitation Contribution (+/-): 0.3731 % / 98.5534 %
||T1||/||T2|| : 0.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.041146 |
| 8 1 | 1 3 | 3 | | -0.093944 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692745 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.020722
Printed all double excitations greater than 0.198924
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.658015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171539 4.667801
2 0.201370 5.479551
3 0.661405 17.997742
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.661405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171478 4.666152
2 0.201303 5.477732
3 0.661284 17.994463
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.661284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171480 4.666211
2 0.201305 5.477797
3 0.661289 17.994576
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.533352301487042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4515 %
Double Excitation Contribution (+/-): 0.0850 % / 0.4634 %
||T1||/||T2|| : 13.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701168 |
| 7 2 | 1 1 | 4 | | 0.701168 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017036 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9486 %
Double Excitation Contribution (+/-): 0.1053 % / 0.9461 %
||T1||/||T2|| : 9.7012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700370 |
| 7 2 | 1 1 | 4 | | -0.700370 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.032932 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.031481 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.032932 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.031481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0826 %
Double Excitation Contribution (+/-): 0.3716 % / 98.5458 %
||T1||/||T2|| : 0.1046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.041415 |
| 8 1 | 1 3 | 3 | | -0.094321 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692671 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.020810
Printed all double excitations greater than 0.198914
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177861 4.839835
2 0.208755 5.680521
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177784 4.837746
2 0.208663 5.677996
Converged root to diff. 0.000093 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.985978291676560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4495 %
Double Excitation Contribution (+/-): 0.0833 % / 0.4672 %
||T1||/||T2|| : 13.4412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701005 |
| 7 2 | 1 1 | 4 | | 0.701005 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016834 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9718 %
Double Excitation Contribution (+/-): 0.1033 % / 0.9249 %
||T1||/||T2|| : 9.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700304 |
| 7 2 | 1 1 | 4 | | -0.700304 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.032227 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.030023 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.032227 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.030023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020280
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178106 4.846500
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178102 4.846412
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.016538428264269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4495 %
Double Excitation Contribution (+/-): 0.0832 % / 0.4673 %
||T1||/||T2|| : 13.4408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700999 |
| 7 2 | 1 1 | 4 | | 0.700999 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016827 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014839
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7830412909
Total MP2 energy: -109.2050312572
Total CC2 energy: -109.2229424393
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7752684 | 21.09613 | 170151.751 | 89.89 |
| ^1Ag | 2 | 0.9585741 | 26.08413 | 210382.697 | 66.53 |
| ^1Ag | 3 | 0.9810893 | 26.69680 | 215324.211 | 74.14 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7202244 | 19.59830 | 158070.976 | 96.97 |
| ^3Ag | 2 | 0.9353577 | 25.45238 | 205287.285 | 96.04 |
| ^3Ag | 3 | 0.9790539 | 26.64141 | 214877.493 | 89.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4837676 | 13.16399 | 106174.707 | 86.68 |
| ^1B3u | 2 | 0.9892516 | 26.91891 | 217115.638 | 86.65 |
| ^1B3u | 3 | 1.0431968 | 28.38683 | 228955.235 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3951476 | 10.75251 | 86724.864 | 97.27 |
| ^3B3u | 2 | 0.9652067 | 26.26461 | 211838.374 | 94.46 |
| ^3B3u | 3 | 1.0115200 | 27.52486 | 222002.983 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4837683 | 13.16401 | 106174.872 | 86.68 |
| ^1B2u | 2 | 0.9892517 | 26.91891 | 217115.644 | 86.65 |
| ^1B2u | 3 | 1.0431970 | 28.38683 | 228955.268 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3951475 | 10.75251 | 86724.844 | 97.27 |
| ^3B2u | 2 | 0.9652066 | 26.26461 | 211838.353 | 94.46 |
| ^3B2u | 3 | 1.0115201 | 27.52486 | 222002.991 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9810894 | 26.69680 | 215324.234 | 61.32 |
| ^1B1g | 2 | 0.9888304 | 26.90744 | 217023.182 | 62.71 |
| ^1B1g | 3 | 1.1336202 | 30.84738 | 248800.882 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9790537 | 26.64141 | 214877.458 | 89.51 |
| ^3B1g | 2 | 0.9877527 | 26.87812 | 216786.658 | 86.56 |
| ^3B1g | 3 | 1.1336201 | 30.84737 | 248800.859 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2913239 | 7.92733 | 63938.205 | 97.74 |
| ^1B1u | 2 | 0.4401835 | 11.97800 | 96609.100 | 97.20 |
| ^1B1u | 3 | 0.6747818 | 18.36175 | 148097.480 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1745143 | 4.74878 | 38301.465 | 99.51 |
| ^3B1u | 2 | 0.2217635 | 6.03449 | 48671.454 | 99.49 |
| ^3B1u | 3 | 0.5209488 | 14.17574 | 114335.040 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2558977 | 6.96333 | 56163.059 | 94.70 |
| ^1B2g | 2 | 0.6076708 | 16.53556 | 133368.313 | 97.80 |
| ^1B2g | 3 | 0.8415434 | 22.89956 | 184697.426 | 85.01 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2146710 | 5.84150 | 47114.840 | 98.59 |
| ^3B2g | 2 | 0.5528312 | 15.04330 | 121332.428 | 99.43 |
| ^3B2g | 3 | 0.8142254 | 22.15620 | 178701.825 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2558977 | 6.96333 | 56163.059 | 94.70 |
| ^1B3g | 2 | 0.6076708 | 16.53556 | 133368.313 | 97.80 |
| ^1B3g | 3 | 0.8415434 | 22.89956 | 184697.426 | 85.01 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2146710 | 5.84150 | 47114.840 | 98.59 |
| ^3B3g | 2 | 0.5528312 | 15.04330 | 121332.428 | 99.43 |
| ^3B3g | 3 | 0.8142254 | 22.15620 | 178701.825 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2647467 | 7.20412 | 58105.188 | 98.23 |
| ^1Au | 2 | 0.2913235 | 7.92732 | 63938.123 | 97.74 |
| ^1Au | 3 | 1.1488542 | 31.26191 | 252144.343 | 91.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2217571 | 6.03432 | 48670.049 | 99.49 |
| ^3Au | 2 | 0.2599837 | 7.07452 | 57059.835 | 99.30 |
| ^3Au | 3 | 1.1398562 | 31.01707 | 250169.519 | 97.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4476740101
2 ^1Ag -108.2643683296
3 ^1Ag -108.2418531389
1 ^3Ag -108.5027180714
2 ^3Ag -108.2875847369
3 ^3Ag -108.2438885332
1 ^1B3u -108.7391748760
2 ^1B3u -108.2336907930
3 ^1B3u -108.1797456204
1 ^3B3u -108.8277948810
2 ^3B3u -108.2577357807
3 ^3B3u -108.2114224140
1 ^1B2u -108.7391741230
2 ^1B2u -108.2336907652
3 ^1B2u -108.1797454707
1 ^3B2u -108.8277949694
2 ^3B2u -108.2577358757
3 ^3B2u -108.2114223756
1 ^1B1g -108.2418530304
2 ^1B1g -108.2341120539
3 ^1B1g -108.0893221983
1 ^3B1g -108.2438886943
2 ^3B1g -108.2351897364
3 ^3B1g -108.0893223020
1 ^1B1u -108.9316185414
2 ^1B1u -108.7827589885
3 ^1B1u -108.5481606640
1 ^3B1u -109.0484281220
2 ^3B1u -109.0011789757
3 ^3B1u -108.7019936605
1 ^1B2g -108.9670447128
2 ^1B2g -108.6152716861
3 ^1B2g -108.3813990363
1 ^3B2g -109.0082714326
2 ^3B2g -108.6701112162
3 ^3B2g -108.4087170049
1 ^1B3g -108.9670447128
2 ^1B3g -108.6152716861
3 ^1B3g -108.3813990363
1 ^3B3g -109.0082714326
2 ^3B3g -108.6701112162
3 ^3B3g -108.4087170049
1 ^1Au -108.9581957213
2 ^1Au -108.9316189150
3 ^1Au -108.0740882700
1 ^3Au -109.0011853765
2 ^3Au -108.9629586980
3 ^3Au -108.0830862298
Total SCF energy: -108.7830412909
Total RSTAR energy: -109.2229424393
Total CCSD energy: -109.1685400390
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4136565 | 11.25617 | 90787.100 | 0.56 |
| ^1Ag | 2 | 0.4806520 | 13.07921 | 105490.913 | 0.00 |
| ^1Ag | 3 | 0.5590987 | 15.21385 | 122707.976 | 0.12 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4125873 | 11.22707 | 90552.437 | 0.13 |
| ^3Ag | 2 | 0.6103275 | 16.60786 | 133951.408 | 6.61 |
| ^3Ag | 3 | 0.6146786 | 16.72625 | 134906.353 | 6.68 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4350299 | 11.83777 | 95478.034 | 54.98 |
| ^1B3u | 2 | 0.5703359 | 15.51963 | 125174.269 | 34.69 |
| ^1B3u | 3 | 0.6089737 | 16.57102 | 133654.277 | 9.21 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3827361 | 10.41478 | 84000.869 | 95.82 |
| ^3B3u | 2 | 0.4672217 | 12.71375 | 102543.299 | 1.58 |
| ^3B3u | 3 | 0.5292008 | 14.40029 | 116146.144 | 13.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4350299 | 11.83777 | 95478.034 | 54.98 |
| ^1B2u | 2 | 0.5703359 | 15.51963 | 125174.270 | 34.69 |
| ^1B2u | 3 | 0.6089737 | 16.57102 | 133654.277 | 9.21 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3827361 | 10.41478 | 84000.869 | 95.82 |
| ^3B2u | 2 | 0.4672216 | 12.71375 | 102543.298 | 1.58 |
| ^3B2u | 3 | 0.5292008 | 14.40029 | 116146.152 | 13.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4806519 | 13.07920 | 105490.893 | 0.00 |
| ^1B1g | 2 | 0.5590987 | 15.21385 | 122707.981 | 0.06 |
| ^1B1g | 3 | 0.5724615 | 15.57747 | 125640.769 | 2.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4125873 | 11.22707 | 90552.435 | 0.13 |
| ^3B1g | 2 | 0.4719962 | 12.84367 | 103591.189 | 0.45 |
| ^3B1g | 3 | 0.5796649 | 15.77348 | 127221.741 | 2.24 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2550352 | 6.93986 | 55973.758 | 96.23 |
| ^1B1u | 2 | 0.4303916 | 11.71155 | 94460.033 | 96.51 |
| ^1B1u | 3 | 0.7002696 | 19.05530 | 153691.406 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1214174 | 3.30393 | 26648.032 | 99.50 |
| ^3B1u | 2 | 0.1834034 | 4.99066 | 40252.401 | 99.44 |
| ^3B1u | 3 | 0.5026416 | 13.67757 | 110317.078 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2440687 | 6.64145 | 53566.886 | 94.31 |
| ^1B2g | 2 | 0.5675422 | 15.44361 | 124561.108 | 95.15 |
| ^1B2g | 3 | 0.7058922 | 19.20830 | 154925.420 | 46.23 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1971916 | 5.36586 | 43278.557 | 98.80 |
| ^3B2g | 2 | 0.5134337 | 13.97124 | 112685.665 | 99.04 |
| ^3B2g | 3 | 0.6904370 | 18.78775 | 151533.407 | 43.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2440687 | 6.64145 | 53566.886 | 94.31 |
| ^1B3g | 2 | 0.5675422 | 15.44361 | 124561.108 | 95.15 |
| ^1B3g | 3 | 0.7058922 | 19.20830 | 154925.420 | 46.23 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1971916 | 5.36586 | 43278.557 | 98.80 |
| ^3B3g | 2 | 0.5134337 | 13.97124 | 112685.665 | 99.04 |
| ^3B3g | 3 | 0.6904370 | 18.78775 | 151533.407 | 43.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2345824 | 6.38331 | 51484.896 | 97.61 |
| ^1Au | 2 | 0.2550354 | 6.93987 | 55973.793 | 96.23 |
| ^1Au | 3 | 0.9390543 | 25.55297 | 206098.586 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1834035 | 4.99066 | 40252.420 | 99.44 |
| ^3Au | 2 | 0.2197734 | 5.98034 | 48234.691 | 99.04 |
| ^3Au | 3 | 0.7515812 | 20.45157 | 164953.015 | 1.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7548835693
2 ^1Ag -108.6878880682
3 ^1Ag -108.6094413593
1 ^3Ag -108.7559527733
2 ^3Ag -108.5582125118
3 ^3Ag -108.5538614601
1 ^1B3u -108.7335101045
2 ^1B3u -108.5982040976
3 ^1B3u -108.5595663390
1 ^3B3u -108.7858039168
2 ^3B3u -108.7013183845
3 ^3B3u -108.6393392645
1 ^1B2u -108.7335101045
2 ^1B2u -108.5982040962
3 ^1B2u -108.5595663398
1 ^3B2u -108.7858039126
2 ^3B2u -108.7013183917
3 ^3B2u -108.6393392256
1 ^1B1g -108.6878881595
2 ^1B1g -108.6094413347
3 ^1B1g -108.5960785689
1 ^3B1g -108.7559527829
2 ^3B1g -108.6965438504
3 ^3B1g -108.5888751317
1 ^1B1u -108.9135048292
2 ^1B1u -108.7381484551
3 ^1B1u -108.4682704624
1 ^3B1u -109.0471226698
2 ^3B1u -108.9851366045
3 ^3B1u -108.6658984433
1 ^1B2g -108.9244713479
2 ^1B2g -108.6009978677
3 ^1B2g -108.4626478802
1 ^3B2g -108.9713484215
2 ^3B2g -108.6551063679
3 ^3B2g -108.4781030272
1 ^1B3g -108.9244713479
2 ^1B3g -108.6009978677
3 ^1B3g -108.4626478802
1 ^3B3g -108.9713484215
2 ^3B3g -108.6551063679
3 ^3B3g -108.4781030272
1 ^1Au -108.9339575925
2 ^1Au -108.9135046695
3 ^1Au -108.2294857753
1 ^3Au -108.9851365163
2 ^3Au -108.9487666151
3 ^3Au -108.4169587941
Total SCF energy: -108.7830412909
Total RSTAR energy: -109.1685400390
Total CC3 energy: -109.1946408106
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3544222 | 9.64432 | 77786.691 | 0.42 |
| ^1Ag | 2 | 0.4285998 | 11.66279 | 94066.778 | 0.00 |
| ^1Ag | 3 | 0.4888293 | 13.30172 | 107285.624 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3568521 | 9.71044 | 78319.991 | 0.11 |
| ^3Ag | 2 | 0.5358569 | 14.58141 | 117606.998 | 2.69 |
| ^3Ag | 3 | 0.5365038 | 14.59901 | 117748.976 | 3.02 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3886885 | 10.57675 | 85307.266 | 29.13 |
| ^1B3u | 2 | 0.4721988 | 12.84918 | 103635.667 | 0.03 |
| ^1B3u | 3 | 0.5092520 | 13.85745 | 111767.902 | 24.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3693768 | 10.05125 | 81068.830 | 84.11 |
| ^3B3u | 2 | 0.3889297 | 10.58332 | 85360.205 | 11.87 |
| ^3B3u | 3 | 0.4468983 | 12.16072 | 98082.838 | 49.61 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3886885 | 10.57675 | 85307.266 | 29.13 |
| ^1B2u | 2 | 0.4721988 | 12.84918 | 103635.654 | 0.03 |
| ^1B2u | 3 | 0.5092642 | 13.85778 | 111770.575 | 24.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3693768 | 10.05125 | 81068.835 | 84.11 |
| ^3B2u | 2 | 0.3889297 | 10.58332 | 85360.205 | 11.87 |
| ^3B2u | 3 | 0.4468984 | 12.16072 | 98082.858 | 49.61 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4285992 | 11.66278 | 94066.642 | 0.00 |
| ^1B1g | 2 | 0.4888298 | 13.30174 | 107285.740 | 0.04 |
| ^1B1g | 3 | 0.5076893 | 13.81493 | 111424.929 | 0.71 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3568535 | 9.71048 | 78320.284 | 0.11 |
| ^3B1g | 2 | 0.4085778 | 11.11797 | 89672.467 | 0.33 |
| ^3B1g | 3 | 0.4907319 | 13.35350 | 107703.211 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2407739 | 6.55179 | 52843.757 | 96.33 |
| ^1B1u | 2 | 0.3754561 | 10.21668 | 82403.082 | 96.79 |
| ^1B1u | 3 | 0.6545950 | 17.81244 | 143666.993 | 90.94 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1231016 | 3.34976 | 27017.673 | 99.48 |
| ^3B1u | 2 | 0.1781020 | 4.84640 | 39088.871 | 99.45 |
| ^3B1u | 3 | 0.4960851 | 13.49916 | 108878.095 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2382126 | 6.48209 | 52281.624 | 93.45 |
| ^1B2g | 2 | 0.5497953 | 14.96069 | 120666.110 | 92.61 |
| ^1B2g | 3 | 0.6412606 | 17.44959 | 140740.436 | 33.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1928927 | 5.24888 | 42335.057 | 98.67 |
| ^3B2g | 2 | 0.5009782 | 13.63231 | 109952.002 | 98.72 |
| ^3B2g | 3 | 0.6061973 | 16.49547 | 133044.938 | 14.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2382126 | 6.48209 | 52281.624 | 93.45 |
| ^1B3g | 2 | 0.5497953 | 14.96069 | 120666.110 | 92.61 |
| ^1B3g | 3 | 0.6412606 | 17.44959 | 140740.436 | 33.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1928927 | 5.24888 | 42335.057 | 98.67 |
| ^3B3g | 2 | 0.5009782 | 13.63231 | 109952.002 | 98.72 |
| ^3B3g | 3 | 0.6061973 | 16.49547 | 133044.938 | 14.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2225044 | 6.05465 | 48834.073 | 97.89 |
| ^1Au | 2 | 0.2407746 | 6.55181 | 52843.920 | 96.33 |
| ^1Au | 3 | 0.8185664 | 22.27433 | 179654.566 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1781024 | 4.84641 | 39088.954 | 99.45 |
| ^3Au | 2 | 0.2086625 | 5.67800 | 45796.129 | 98.97 |
| ^3Au | 3 | 0.6612885 | 17.99458 | 145136.050 | 1.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8402185656
2 ^1Ag -108.7660410320
3 ^1Ag -108.7058115347
1 ^3Ag -108.8377886718
2 ^3Ag -108.6587838938
3 ^3Ag -108.6581369965
1 ^1B3u -108.8059523052
2 ^1B3u -108.7224419631
3 ^1B3u -108.6853887732
1 ^3B3u -108.8252640388
2 ^3B3u -108.8057110957
3 ^3B3u -108.7477425154
1 ^1B2u -108.8059523048
2 ^1B2u -108.7224420233
3 ^1B2u -108.6853765933
1 ^3B2u -108.8252640153
2 ^3B2u -108.8057110969
3 ^3B2u -108.7477424228
1 ^1B1g -108.7660416477
2 ^1B1g -108.7058110055
3 ^1B1g -108.6869514736
1 ^3B1g -108.8377873365
2 ^3B1g -108.7860629859
3 ^3B1g -108.7039088697
1 ^1B1u -108.9538669340
2 ^1B1u -108.8191847417
3 ^1B1u -108.5400458187
1 ^3B1u -109.0715392336
2 ^3B1u -109.0165388081
3 ^3B1u -108.6985557029
1 ^1B2g -108.9564282023
2 ^1B2g -108.6448455533
3 ^1B2g -108.5533801964
1 ^3B2g -109.0017480945
2 ^3B2g -108.6936626251
3 ^3B2g -108.5884434635
1 ^1B3g -108.9564282023
2 ^1B3g -108.6448455533
3 ^1B3g -108.5533801964
1 ^3B3g -109.0017480945
2 ^3B3g -108.6936626251
3 ^3B3g -108.5884434635
1 ^1Au -108.9721363989
2 ^1Au -108.9538661936
3 ^1Au -108.3760743703
1 ^3Au -109.0165384283
2 ^3Au -108.9859782917
3 ^3Au -108.5333523015
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1906.142 416.221
Date and time (Linux) : Wed Oct 9 08:33:00 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 31 minutes 46 seconds
Total wall time used in DALTON: 6 minutes 56 seconds
Date and time (Linux) : Wed Oct 9 08:33:00 2019
Host name : nazare086.cluster
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