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BSE-PES/Data/diatomics/N2/DZ/n2_n2-23.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 08:26:01 2019
Host name : nazare014.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 2.300
*******************************************************************
*********** 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 1.15000000 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 1.1500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
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: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.371733 0.000000 1.000000 0.000000
IC 10.371733 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48726.57 MHz ( 1.625344 cm-1)
@ Nuclear repulsion energy : 21.304347826087 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
-15.687168 -1.319502 -0.499788
Huckel EHT eigenvalues for symmetry : 2
-0.627453
Huckel EHT eigenvalues for symmetry : 3
-0.627453
Huckel EHT eigenvalues for symmetry : 5
-15.684969 -0.827130 -0.259043
Huckel EHT eigenvalues for symmetry : 6
-0.389947
Huckel EHT eigenvalues for symmetry : 7
-0.389947
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare014.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 -108.666352601 2.32D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013936
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.897662828 3.24D-01 -2.31D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.004950
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.903953930 7.30D-02 -6.29D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008609
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.904373565 1.40D-02 -4.20D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008038
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.904390448 1.62D-03 -1.69D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008124
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.904390665 1.20D-04 -2.17D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008113
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.904390666 1.30D-05 -1.03D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008113
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.904390666 1.40D-06 -1.80D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008113
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.904390666 2.05D-07 -1.42D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.904390666420 2.05D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.72347495 -1.38710014 -0.61476319 0.83698608 0.88234398
1.79821153 2.65265746 3.82193637
2 B3u -0.56260312 0.89988425 1.77939429
3 B2u -0.56260312 0.89988425 1.77939429
4 B1g 1.79821153
5 B1u -15.72159786 -0.81169372 0.53708393 0.96284942 1.46011153
2.22326703 3.10151722 4.11277926
6 B2g 0.11654415 1.02792814 2.86092153
7 B3g 0.11654415 1.02792814 2.86092153
8 Au 2.22326703
E(LUMO) : 0.11654415 au (symmetry 6)
- E(HOMO) : -0.56260312 au (symmetry 3)
------------------------------------------
gap : 0.67914726 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.904390666420
@ Nuclear repulsion: 21.304347826087
@ Electronic energy: -130.208738492507
@ Final gradient norm: 0.000000204586
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare014.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 -0.0014 -0.0113 -0.3821 -0.1933 0.0000 0.2390
2 N :s 0.0020 0.6638 0.2026 -1.5351 -0.9047 0.0000 0.7233
3 N :s 0.0006 -0.1653 0.1982 1.7527 1.3251 -0.0000 -0.8604
4 N :pz -0.0018 -0.2781 0.6733 0.2993 -0.7709 -0.0000 -0.5696
5 N :pz 0.0013 0.0876 -0.0849 -0.6615 1.0768 0.0000 0.7252
6 N :dxx -0.0006 -0.0050 0.0024 -0.0714 -0.0750 -0.3348 0.3247
7 N :dyy -0.0006 -0.0050 0.0024 -0.0714 -0.0750 0.3348 0.3247
8 N :dzz -0.0005 0.0177 -0.0190 -0.1515 -0.0361 0.0000 -0.3262
Orbital 8
1 N :s 0.2534
2 N :s 2.3307
3 N :s -0.4510
4 N :pz -0.1470
5 N :pz 0.0572
6 N :dxx -0.5201
7 N :dyy -0.5201
8 N :dzz -0.5474
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6178 -0.9982 0.3336
2 N :px -0.0043 1.0853 -0.1890
3 N :dxz -0.0439 0.0945 0.6022
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6178 -0.9982 0.3336
2 N :py -0.0043 1.0853 -0.1890
3 N :dyz -0.0439 0.0945 0.6022
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6696
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7074 0.0063 0.0213 -0.1228 0.6632 0.0000 -0.0651
2 N :s 0.0018 0.6877 -0.3806 -0.3206 2.6366 0.0000 -0.0842
3 N :s -0.0010 0.0409 -2.3207 0.3511 -6.8768 -0.0000 2.8391
4 N :pz -0.0023 0.2841 0.2955 -1.0614 -0.3496 -0.0000 -1.1522
5 N :pz 0.0017 -0.0388 1.8815 1.1286 2.6456 0.0000 -1.0650
6 N :dxx -0.0006 0.0015 -0.0012 -0.0058 0.1409 0.3759 -0.2919
7 N :dyy -0.0006 0.0015 -0.0012 -0.0058 0.1409 -0.3759 -0.2919
8 N :dzz 0.0002 -0.0095 -0.0245 -0.1809 0.0657 0.0000 0.7469
Orbital 8
1 N :s -0.0218
2 N :s 1.3966
3 N :s 2.3195
4 N :pz 0.4669
5 N :pz -1.1483
6 N :dxx -0.6280
7 N :dyy -0.6280
8 N :dzz -0.6985
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6481 -1.0669 -0.1542
2 N :px 0.2913 1.5809 -0.3258
3 N :dxz 0.0129 -0.0311 0.9888
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6481 -1.0669 -0.1542
2 N :py 0.2913 1.5809 -0.3258
3 N :dyz 0.0129 -0.0311 0.9888
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7517
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare014.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 : -109.2606253605239317
Iter. 1: Coupled cluster CC2 energy : -109.2602558321521826
Iter. 2: Coupled cluster CC2 energy : -109.2684455060094706
Iter. 3: Coupled cluster CC2 energy : -109.2697820159561246
Iter. 4: Coupled cluster CC2 energy : -109.2697777190867328
Iter. 5: Coupled cluster CC2 energy : -109.2697840694982290
Iter. 6: Coupled cluster CC2 energy : -109.2697849512658337
Iter. 7: Coupled cluster CC2 energy : -109.2697849383244204
Iter. 8: Coupled cluster CC2 energy : -109.2697849310430200
CC2 energy converged to within 0.10D-07 is -109.269784931043
Final 2-norm of the CC vector function: 1.31350356D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9043906664
Total MP2 energy: -109.2606253605
Total CC2 energy: -109.2697849310
+--------------------------------------------+
! 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. 26
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 0.8902879857 24.2259684357
2 1.0279896456 27.9730212090
3 1.0296174894 28.0173170927
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.379496945368004
@@ 1 2 -108.241795285490142
@@ 1 3 -108.240167441666799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0284 %
Double Excitation Contribution : 7.9716 %
||T1||/||T2|| : 3.3977
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 | | 0.939975 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.065513 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.140666 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.140664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191863
Printed all double excitations greater than 0.056468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7279 %
Double Excitation Contribution : 6.2721 %
||T1||/||T2|| : 3.8657
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 | | -0.624519 |
| 1 1 | 2 3 | 12 | | 0.524543 |
| 2 2 | 1 1 | 16 | | -0.363975 |
| 3 3 | 1 1 | 18 | | -0.363985 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.062023 |
| 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | 0.055648 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.105949 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | -0.061727 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.057070 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.062024 |
| 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | 0.055649 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | -0.061727 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.057071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193626
Printed all double excitations greater than 0.050088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1170 %
Double Excitation Contribution : 8.8830 %
||T1||/||T2|| : 3.2027
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 | | -0.353739 |
| 1 1 | 2 3 | 12 | | -0.734347 |
| 2 2 | 1 1 | 16 | | 0.344597 |
| 3 3 | 1 1 | 18 | | 0.344595 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.069357 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.118477 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | -0.088850 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.069358 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | -0.088851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190910
Printed all double excitations greater than 0.059609
--------------------------
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. 26
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 0.8408674928 22.8811684173
2 0.9576932542 26.0601590945
3 1.0056139051 27.3641463375
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.428917438205772
@@ 1 2 -108.312091676873195
@@ 1 3 -108.264171025981028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8897 %
Double Excitation Contribution (+/-): 0.6837 % / 1.4266 %
||T1||/||T2|| : 6.8107
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 | | 0.951789 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.045666 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.060048 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.045666 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.060048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3423 %
Double Excitation Contribution (+/-): 0.7500 % / 0.9077 %
||T1||/||T2|| : 7.7022
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 | | 0.544187 |
| 1 1 | 2 3 | 12 | | 0.631872 |
| 2 2 | 1 1 | 16 | | 0.342605 |
| 3 3 | 1 1 | 18 | | 0.342605 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.040443 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029350 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.030736 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029350 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.030736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0596 %
Double Excitation Contribution (+/-): 0.6942 % / 1.2462 %
||T1||/||T2|| : 7.1088
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 | | 0.769284 |
| 1 1 | 2 3 | 12 | | -0.604617 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.029933 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.029933 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.029392 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034891 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.029392 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034891 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039196 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.031145 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039196 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.031145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027860
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no.964
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5069783774 13.7955834126
2 1.0125931637 27.5540616252
3 1.0618162792 28.8934907343
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.762806553678871
@@ 2 2 -108.257191767365143
@@ 2 3 -108.207968651819812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6710 %
Double Excitation Contribution : 9.3290 %
||T1||/||T2|| : 3.1176
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 | | 0.944850 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.078995 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.182950 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.147218 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.066530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.190443
Printed all double excitations greater than 0.061087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3214 %
Double Excitation Contribution : 7.6786 %
||T1||/||T2|| : 3.4674
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 | | -0.955771 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.101750 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.088774 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.096171 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.080857 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.093149 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | -0.092637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.192168
Printed all double excitations greater than 0.055421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7053 %
Double Excitation Contribution : 2.2947 %
||T1||/||T2|| : 6.5252
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 | | 0.973029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.048342 |
| 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030578 |
| 6 5 5 5 | 1 2 1 2 | 13 27 | 481 | -0.032176 |
| 2 1 3 3 | 2 1 1 1 | 7 8 | 628 | -0.033920 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.031125 |
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.045142 |
| 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.038982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030296
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no.964
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4087577109 11.1228631213
2 0.9881750282 26.8896103587
3 1.0197243330 27.7481106142
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.861027220096872
@@ 2 2 -108.281609902856346
@@ 2 3 -108.250060598019473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0974 %
Double Excitation Contribution (+/-): 0.4901 % / 1.4125 %
||T1||/||T2|| : 7.1806
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 | | 0.982504 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.049353 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.049215 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.065697 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7121 %
Double Excitation Contribution (+/-): 0.7019 % / 1.5860 %
||T1||/||T2|| : 6.5351
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 | | -0.436283 |
| 2 1 | 1 3 | 5 | | -0.861388 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | 0.037241 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.054474 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.042645 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.045771 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.037129 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.031519 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.040796 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.039761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9764 %
Double Excitation Contribution (+/-): 0.2640 % / 0.7595 %
||T1||/||T2|| : 9.8335
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 | | 0.892819 |
| 2 1 | 1 3 | 5 | | -0.434305 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.027872 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.020918 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.021875 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.024029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020234
*******************************************************************************
--------------------------
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. 8
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 0.5069789906 13.7956000996
2 1.0125938464 27.5540802032
3 1.0618158984 28.8934803710
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.762805940443400
@@ 3 2 -108.257191084636716
@@ 3 3 -108.207969032667066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6710 %
Double Excitation Contribution : 9.3290 %
||T1||/||T2|| : 3.1176
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 | | 0.944850 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.078991 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.147218 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.182952 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.066530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.190443
Printed all double excitations greater than 0.061087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3213 %
Double Excitation Contribution : 7.6787 %
||T1||/||T2|| : 3.4674
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 | | -0.955771 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.088779 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.101746 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.080860 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.096174 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | -0.092637 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | -0.093149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.192168
Printed all double excitations greater than 0.055421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7053 %
Double Excitation Contribution : 2.2947 %
||T1||/||T2|| : 6.5252
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 | | 0.973028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.048340 |
| 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030577 |
| 7 5 5 5 | 3 2 1 2 | 15 27 | 483 | -0.032176 |
| 2 4 3 3 | 2 1 1 1 | 7 12 | 664 | -0.033921 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | -0.031129 |
| 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | 0.038982 |
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.045142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030297
*******************************************************************************
--------------------------
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. 8
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 0.4087578101 11.1228658191
2 0.9881769541 26.8896627644
3 1.0197238602 27.7480977474
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.861027120956308
@@ 3 2 -108.281607976981007
@@ 3 3 -108.250061070864533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0975 %
Double Excitation Contribution (+/-): 0.4901 % / 1.4124 %
||T1||/||T2|| : 7.1806
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 | | 0.982504 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.065695 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.049352 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031248 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.049214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7122 %
Double Excitation Contribution (+/-): 0.7019 % / 1.5859 %
||T1||/||T2|| : 6.5353
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 | | -0.436298 |
| 3 1 | 1 3 | 5 | | -0.861381 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.037240 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.045755 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.054484 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.031518 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.037128 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.039760 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.040795 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.042651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9764 %
Double Excitation Contribution (+/-): 0.2641 % / 0.7595 %
||T1||/||T2|| : 9.8336
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 | | 0.892831 |
| 3 1 | 1 3 | 5 | | -0.434281 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.021877 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.027863 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.024029 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.020925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020234
*******************************************************************************
--------------------------
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 1.0474014327 28.5012428084
2 1.0522724097 28.6337888339
3 1.3547005132 36.8632761545
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.222383498302548
@@ 4 2 -108.217512521342854
@@ 4 3 -107.915084417829917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5758 %
Double Excitation Contribution : 10.4242 %
||T1||/||T2|| : 2.9314
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 | | -0.668311 |
| 3 2 | 1 1 | 4 | | -0.668285 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.132805 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.075380 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.114748 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.132810 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.114752 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.075386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.189289
Printed all double excitations greater than 0.064573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6551 %
Double Excitation Contribution : 9.3449 %
||T1||/||T2|| : 3.1147
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 | | 0.672450 |
| 3 2 | 1 1 | 4 | | -0.672408 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.116741 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.064259 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.068299 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.116742 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.116750 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.116749 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.068304 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.064264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7246 %
Double Excitation Contribution : 92.2754 %
||T1||/||T2|| : 0.2893
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 | | -0.152932 |
| 2 3 | 2 1 | 7 | | -0.123442 |
| 3 2 | 1 1 | 4 | | -0.152910 |
| 3 2 | 2 1 | 5 | | -0.123424 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.513443 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.443033 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.513519 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.443113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.055586
Printed all double excitations greater than 0.192120
*******************************************************************************
--------------------------
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 1.0321230739 28.0854975167
2 1.0518629673 28.6226473384
3 1.3541040005 36.8470442171
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.237661857112101
@@ 4 2 -108.217921963781805
@@ 4 3 -107.915680930572393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7573 %
Double Excitation Contribution (+/-): 0.2369 % / 2.0058 %
||T1||/||T2|| : 6.6022
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 | | 0.698393 |
| 3 2 | 1 1 | 4 | | 0.698381 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.056502 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.034859 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.047611 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.056503 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.047612 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.034861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1859 %
Double Excitation Contribution (+/-): 0.2521 % / 2.5620 %
||T1||/||T2|| : 5.8766
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 | | -0.696219 |
| 3 2 | 1 1 | 4 | | 0.696231 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.069867 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.039386 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.050867 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.069866 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.050866 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.039386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.033551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9123 %
Double Excitation Contribution (+/-): 0.0403 % / 80.0474 %
||T1||/||T2|| : 0.4986
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 | | 0.234418 |
| 2 3 | 2 1 | 7 | | 0.210952 |
| 3 2 | 1 1 | 4 | | 0.234452 |
| 3 2 | 2 1 | 5 | | 0.210981 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.483668 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.407061 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.483602 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.407007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.089246
Printed all double excitations greater than 0.178983
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 19
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 0.3432781868 9.3410746313
2 0.5361438902 14.5892173879
3 0.7628289265 20.7576310061
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.926506744266504
@@ 5 2 -108.733641040849150
@@ 5 3 -108.506956004520376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9846 %
Double Excitation Contribution : 2.0154 %
||T1||/||T2|| : 6.9727
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 | | -0.696388 |
| 7 3 | 1 1 | 22 | | 0.696388 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.030695 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.034610 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.034610 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030695 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.035007 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.033074 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.035007 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.033074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6814 %
Double Excitation Contribution : 2.3186 %
||T1||/||T2|| : 6.4907
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 | | -0.303812 |
| 5 1 | 2 3 | 14 | | 0.218751 |
| 6 2 | 1 1 | 19 | | 0.639689 |
| 7 3 | 1 1 | 22 | | 0.639689 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.033902 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.032947 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.032947 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.033902 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.036889 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9826 %
Double Excitation Contribution : 5.0174 %
||T1||/||T2|| : 4.3509
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 | | 0.931929 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.057323 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.070714 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.098868 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.098868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.194918
Printed all double excitations greater than 0.044799
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 19
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 0.2326023252 6.3294312384
2 0.2782866464 7.5725648566
3 0.6792064288 18.4821470927
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.037182605869219
@@ 5 2 -108.991498284609406
@@ 5 3 -108.590578502215990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5661 %
Double Excitation Contribution (+/-): 0.1461 % / 0.2877 %
||T1||/||T2|| : 15.1490
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 | | 0.697570 |
| 7 3 | 1 1 | 22 | | 0.697570 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007406 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005491 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007406 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005491 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004870 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004870 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003429 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003429 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003210 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003234 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012659 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.005067 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.011071 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.005141 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | -0.002833 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003613 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004610 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002726 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003247 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005565 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006962 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002948 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002857 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003210 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003234 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002833 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003613 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005565 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006962 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.011403 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.002669 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008450 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011071 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002857 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002948 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010271 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.005141 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012659 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005067 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004610 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002726 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003247 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004672 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004672 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.002887 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009198 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003601 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009198 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004098 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003439 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.002856 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003737 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005283 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004686 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004686 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003294 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.004831 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.005850 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006121 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003004 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003123 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002953 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003960 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008888 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003017 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009299 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009299 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.002675 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002997 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003017 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008140 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003583 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009198 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.002887 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009198 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003601 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004098 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003439 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004686 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.002856 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003737 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005283 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004686 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003017 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003294 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004831 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.005850 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006121 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003960 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008888 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003004 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003123 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002953 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009299 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003017 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.008140 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.002675 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009299 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002997 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003583 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008450 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.011403 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010271 |
| 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.002669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199566
Printed all double excitations greater than 0.002635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5420 %
Double Excitation Contribution (+/-): 0.1131 % / 0.3449 %
||T1||/||T2|| : 14.7426
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 | | -0.699556 |
| 7 3 | 1 1 | 22 | | 0.699556 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | 0.002933 |
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.002933 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.007364 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005703 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007364 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005703 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.004508 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004508 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003595 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003595 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003259 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002784 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.003006 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012874 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.005172 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009257 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012006 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003003 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002826 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003727 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004351 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002913 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003327 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005729 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007054 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003031 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013409 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003471 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003259 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.002784 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003006 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002826 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003727 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005729 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007054 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013409 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003471 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.010834 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009257 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003064 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003031 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.006122 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012006 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012874 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005172 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003003 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004351 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002913 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003327 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004568 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004568 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.003105 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009219 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003736 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.003055 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004319 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003586 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.002877 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003784 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005325 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004447 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.003210 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.005010 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.005853 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006249 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005482 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.002797 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.002982 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003436 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002865 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004076 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009946 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002869 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003901 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009013 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.002746 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | -0.003099 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003083 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003996 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003010 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003546 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.003055 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003105 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009219 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003736 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004319 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003586 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.002877 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003784 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005325 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004447 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003083 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003210 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005010 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005482 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.005853 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006249 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.002797 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003996 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003010 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004076 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009946 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.002982 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003436 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002865 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002869 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003901 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.002746 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009013 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003099 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003546 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004706 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004751 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004583 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004835 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004706 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004751 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.010834 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003064 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006122 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004583 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.002707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5704 %
Double Excitation Contribution (+/-): 0.4639 % / 0.9657 %
||T1||/||T2|| : 8.3037
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 | | 0.970335 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047292 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047292 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.036137 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.036137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023913
*******************************************************************************
--------------------------
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 0.3012297530 8.1968785433
2 0.7777624000 21.1639914903
3 0.9729887393 26.4763704158
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.968555178080862
@@ 6 2 -108.492022531047581
@@ 6 3 -108.296796191787621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2158 %
Double Excitation Contribution : 4.7842 %
||T1||/||T2|| : 4.4612
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 | | 0.969141 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058911 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.047339 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.122846 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.100153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.043746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5749 %
Double Excitation Contribution : 2.4251 %
||T1||/||T2|| : 6.3431
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 | | 0.964011 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.036962 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.044064 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.041655 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.033058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.031146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5921 %
Double Excitation Contribution : 12.4079 %
||T1||/||T2|| : 2.6570
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 | | 0.907988 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.243009 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.151590 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.096422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.187181
Printed all double excitations greater than 0.070450
*******************************************************************************
--------------------------
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 0.2550315026 6.9397602030
2 0.7254243928 19.7398018673
3 0.9428186806 25.6554013570
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.014753428439548
@@ 6 2 -108.544360538260420
@@ 6 3 -108.326966250484446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7738 %
Double Excitation Contribution (+/-): 0.3793 % / 0.8469 %
||T1||/||T2|| : 8.9751
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 | | 0.986540 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.023552 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.037281 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048916 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.037207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4183 %
Double Excitation Contribution (+/-): 0.1316 % / 0.4501 %
||T1||/||T2|| : 13.0731
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 | | 0.943639 |
| 5 2 | 2 1 | 11 | | -0.227896 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2159 %
Double Excitation Contribution (+/-): 0.2518 % / 1.5323 %
||T1||/||T2|| : 7.4196
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 | | 0.217702 |
| 6 1 | 1 2 | 4 | | 0.946185 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.068830 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.045423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026714
*******************************************************************************
--------------------------
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 0.3012297530 8.1968785433
2 0.7777624000 21.1639914903
3 0.9729887393 26.4763704158
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.968555178080862
@@ 7 2 -108.492022531047581
@@ 7 3 -108.296796191787621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2158 %
Double Excitation Contribution : 4.7842 %
||T1||/||T2|| : 4.4612
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 | | 0.969141 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.047339 |
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058911 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.122846 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.100153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.043746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5749 %
Double Excitation Contribution : 2.4251 %
||T1||/||T2|| : 6.3431
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 | | 0.964011 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.036962 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.044064 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.041655 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.033058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.031146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5921 %
Double Excitation Contribution : 12.4079 %
||T1||/||T2|| : 2.6570
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 | | 0.907988 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.243009 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.151590 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.096422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.187181
Printed all double excitations greater than 0.070450
*******************************************************************************
--------------------------
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 0.2550315026 6.9397602030
2 0.7254243928 19.7398018673
3 0.9428186806 25.6554013570
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.014753428439548
@@ 7 2 -108.544360538260406
@@ 7 3 -108.326966250484446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7738 %
Double Excitation Contribution (+/-): 0.3793 % / 0.8469 %
||T1||/||T2|| : 8.9751
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 | | 0.986540 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.023552 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.037281 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.037207 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4183 %
Double Excitation Contribution (+/-): 0.1316 % / 0.4501 %
||T1||/||T2|| : 13.0731
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 | | 0.943639 |
| 5 3 | 2 1 | 12 | | -0.227896 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2159 %
Double Excitation Contribution (+/-): 0.2518 % / 1.5323 %
||T1||/||T2|| : 7.4196
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 | | 0.217702 |
| 7 1 | 1 2 | 4 | | 0.946185 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.068830 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.045423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026714
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 4
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 0.3198998581 8.7049179486
2 0.3432777463 9.3410626442
3 1.1918367888 32.4315287756
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.949885072901040
@@ 8 2 -108.926507184784853
@@ 8 3 -108.077948142241723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4149 %
Double Excitation Contribution : 1.5851 %
||T1||/||T2|| : 7.8797
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 | | -0.697072 |
| 7 2 | 1 1 | 4 | | 0.697076 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 1 1 1 3 | 1 3 | 69 | -0.005295 |
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007192 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007192 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.008985 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.008985 |
| 1 4 5 1 | 4 1 2 2 | 33 2 | 67 | 0.005295 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.005978 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.005978 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014679 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011534 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014679 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011534 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009563 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023077 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.017206 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021330 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020753 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009743 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014417 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.005657 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013930 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006188 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.005657 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009562 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021328 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020753 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023078 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.017205 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009744 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013930 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006187 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014417 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009174 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.005266 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009174 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.005266 |
| 1 8 5 5 | 4 1 1 1 | 28 8 | 266 | 0.005210 |
| 1 8 5 5 | 1 1 2 1 | 30 8 | 268 | -0.005210 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019304 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005730 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019304 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009059 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.005275 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009606 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005845 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007750 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011016 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009606 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.010963 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.005612 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006164 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006015 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.010963 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.005612 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.019140 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005914 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006015 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019140 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006164 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007290 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005730 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019305 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019304 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009056 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.005275 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005845 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007751 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011016 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009606 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009606 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006164 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.010963 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.005611 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.005611 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006015 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.010962 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005914 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019139 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006164 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006015 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.019139 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007290 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009563 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006656 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.009744 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.006180 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014343 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006147 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007544 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016325 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008929 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.005872 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006773 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.010204 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016813 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005273 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005858 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006656 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009562 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.010204 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.006180 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006149 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007543 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016813 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008930 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.005872 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006772 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005858 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005273 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.009743 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016326 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.005036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9846 %
Double Excitation Contribution : 2.0154 %
||T1||/||T2|| : 6.9726
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 | | 0.696376 |
| 7 2 | 1 1 | 4 | | 0.696400 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.035006 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.033077 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.035002 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.033080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4782 %
Double Excitation Contribution : 6.5218 %
||T1||/||T2|| : 3.7859
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 | | 0.680064 |
| 7 2 | 2 1 | 5 | | 0.680064 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.078671 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.093188 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.093188 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.078670 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.061511 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.051525 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.061513 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.051527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193368
Printed all double excitations greater than 0.051076
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 4
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 0.2782864938 7.5725607038
2 0.3159254593 8.5967690534
3 1.1802020203 32.1149306191
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.991498437223186
@@ 8 2 -108.953859471792882
@@ 8 3 -108.089582910767746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5420 %
Double Excitation Contribution (+/-): 0.1131 % / 0.3449 %
||T1||/||T2|| : 14.7427
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 | | 0.699551 |
| 7 2 | 1 1 | 4 | | 0.699562 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003595 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003595 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.004508 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.004507 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | (-) 113 | -0.002933 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | (-) 115 | -0.002933 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.007364 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005703 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.007363 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005704 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.002785 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.010183 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007868 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.011950 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009311 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.005237 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.007070 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.002987 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.002786 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.010833 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.011950 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006122 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009310 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.010183 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007868 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.007071 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003065 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.002987 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.005237 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004568 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004567 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009220 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003105 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.003054 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003736 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004319 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003586 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004447 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.002877 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003784 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005325 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.003210 |
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.005010 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.005852 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006250 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003084 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.003997 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.003010 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005481 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.002797 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004584 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.002981 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003434 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002866 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004075 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.009945 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009013 |
| 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.002746 |
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003099 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002869 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003901 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003547 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003105 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.003055 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003737 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009220 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004315 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003587 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.002877 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003784 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005326 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004447 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002869 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.003210 |
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.005010 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005481 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.005852 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006249 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.002796 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003901 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004076 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.009946 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.002981 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003435 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002865 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009013 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003084 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.003010 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.003997 |
| 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.002746 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004583 |
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003099 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003546 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004706 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004751 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003262 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.004835 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003006 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005729 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007054 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003002 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (+) 1156 | -0.002826 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.003728 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.006215 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.004350 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.002913 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003327 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003258 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.003113 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003572 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008294 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002924 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003258 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.010835 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006122 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003263 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.003115 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004705 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004750 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003572 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003006 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003002 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (+) 1249 | -0.002825 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.003727 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008293 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003064 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.004350 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.002912 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003326 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002924 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.004834 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.006214 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005728 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.002707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3760 %
Double Excitation Contribution (+/-): 0.1390 % / 0.4850 %
||T1||/||T2|| : 12.6198
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 | | 0.700404 |
| 7 2 | 1 1 | 4 | | -0.700384 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.017414 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.016160 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.017414 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.016159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4139 %
Double Excitation Contribution (+/-): 0.2594 % / 1.3267 %
||T1||/||T2|| : 7.8770
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 | | 0.695839 |
| 7 2 | 2 1 | 5 | | 0.695826 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.033884 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.041165 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.041166 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.033884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025188
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 : -109.2697849310430200
Iter. 1: Coupled cluster CCSD energy : -109.2321793217637804
Iter. 2: Coupled cluster CCSD energy : -109.2454862791631172
Iter. 3: Coupled cluster CCSD energy : -109.2489608538975574
Iter. 4: Coupled cluster CCSD energy : -109.2504006932898761
Iter. 5: Coupled cluster CCSD energy : -109.2506068141495064
Iter. 6: Coupled cluster CCSD energy : -109.2506316714963788
Iter. 7: Coupled cluster CCSD energy : -109.2506386431230681
Iter. 8: Coupled cluster CCSD energy : -109.2506385756669829
Iter. 9: Coupled cluster CCSD energy : -109.2506384665466044
Iter. 10: Coupled cluster CCSD energy : -109.2506384039040483
Iter. 11: Coupled cluster CCSD energy : -109.2506384204405805
Iter. 12: Coupled cluster CCSD energy : -109.2506384297459618
CCSD energy converged to within 0.10D-07 is -109.250638429746
Final 2-norm of the CC vector function: 1.28473666D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9043906664
Total RSTAR energy: -109.2697849310
Total CCSD energy: -109.2506384297
+--------------------------------------------+
! 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 0.5788521334 15.7513678030
2 0.6479176247 17.6307354232
3 0.7099887564 19.3197768355
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.671786296336265
@@ 1 2 -108.602720805007749
@@ 1 3 -108.540649673332922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6808 %
Double Excitation Contribution : 99.3192 %
||T1||/||T2|| : 0.0828
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 | | 0.047742 |
| 2 2 | 2 1 | 17 | | -0.019281 |
| 3 3 | 1 1 | 18 | | 0.047742 |
| 3 3 | 2 1 | 19 | | -0.019280 |
| 5 5 | 1 2 | 26 | | -0.034660 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.381458 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.381458 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.782334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.016502
Printed all double excitations greater than 0.199318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6307 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 | -0.282820 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.565640 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282819 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282822 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.565640 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
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 : 19.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4990 %
Double Excitation Contribution : 99.5010 %
||T1||/||T2|| : 0.0708
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 | | 0.055184 |
| 2 2 | 1 1 | 16 | | -0.024285 |
| 3 3 | 1 1 | 18 | | 0.024286 |
| 5 5 | 4 2 | 29 | | 0.024279 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.210275 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.210277 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.642287 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.642286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.014128
Printed all double excitations greater than 0.199500
--------------------------
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 0.7794673319 21.2103850475
2 0.8343717947 22.7044114807
3 0.9580121242 26.0688359895
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.471171097842372
@@ 1 2 -108.416266635004192
@@ 1 3 -108.292626305543735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9085 %
Double Excitation Contribution (+/-): 79.4207 % / 4.6708 %
||T1||/||T2|| : 0.4349
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 | | -0.256279 |
| 3 3 | 1 1 | 18 | | -0.256279 |
| 5 5 | 1 2 | 26 | | -0.124187 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.868802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.079771
Printed all double excitations greater than 0.183403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2449 %
Double Excitation Contribution (+/-): 0.5176 % / 3.2376 %
||T1||/||T2|| : 5.0626
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 | | 0.937538 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.070579 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.070579 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.046015 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.076910 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.076910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.196209
Printed all double excitations greater than 0.038756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0754 %
Double Excitation Contribution (+/-): 0.4581 % / 1.4665 %
||T1||/||T2|| : 7.1385
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 | | 0.557353 |
| 1 1 | 2 3 | 12 | | 0.576796 |
| 2 2 | 1 1 | 16 | | 0.361535 |
| 3 3 | 1 1 | 18 | | 0.361535 |
| 5 5 | 2 2 | 27 | | 0.254012 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.047841 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.047841 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.030183 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.030183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027746
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4796701717 13.0524893359
2 0.6913948615 18.8138112169
3 0.6919972241 18.8302023382
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.770968258055433
@@ 2 2 -108.559243568252114
@@ 2 3 -108.558641205609803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0309 %
Double Excitation Contribution : 23.9691 %
||T1||/||T2|| : 1.7810
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 | | 0.864577 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.364637 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.168809 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.193552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.174391
Printed all double excitations greater than 0.097917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0733 %
Double Excitation Contribution : 99.9267 %
||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 2 | 3 1 | 9 | | -0.019142 |
| 4 3 | 1 1 | 12 | | -0.019150 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.490973 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.490414 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.490711 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.489858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.005416
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9668 %
Double Excitation Contribution : 84.0332 %
||T1||/||T2|| : 0.4359
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 | | 0.392055 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.517929 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.239250 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.673320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.079917
Printed all double excitations greater than 0.183339
*******************************************************************************
--------------------------
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 0.4004341495 10.8963674938
2 0.6050738587 16.4648972458
3 0.6707949136 18.2532581208
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.850204280210619
@@ 2 2 -108.645564570996697
@@ 2 3 -108.579843516117634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3395 %
Double Excitation Contribution (+/-): 0.2070 % / 2.4534 %
||T1||/||T2|| : 6.0488
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 | | 0.978071 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.049652 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.098188 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.056615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.032622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8210 %
Double Excitation Contribution (+/-): 16.1814 % / 81.9976 %
||T1||/||T2|| : 0.1362
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 | | -0.029262 |
| 2 1 | 1 3 | 5 | | 0.106686 |
| 2 1 | 2 3 | 6 | | -0.036832 |
| 4 3 | 1 1 | 12 | | 0.029262 |
| 6 5 | 1 2 | 16 | | 0.054604 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.592928 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.392212 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.648288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.026989
Printed all double excitations greater than 0.198171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6682 %
Double Excitation Contribution (+/-): 38.8025 % / 55.5292 %
||T1||/||T2|| : 0.2451
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 | | 0.233927 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.608637 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.557263 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.461009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.047616
Printed all double excitations greater than 0.194249
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4796701740 13.0524893976
2 0.6919975204 18.8302104012
3 0.7476993844 20.3459352223
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.770968255790279
@@ 3 2 -108.558640909299555
@@ 3 3 -108.502939045351226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0309 %
Double Excitation Contribution : 23.9691 %
||T1||/||T2|| : 1.7810
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 | | 0.864577 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.168809 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.364637 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.193552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.174391
Printed all double excitations greater than 0.097917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9668 %
Double Excitation Contribution : 84.0332 %
||T1||/||T2|| : 0.4359
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 | | 0.392055 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.517941 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.673308 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.239260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.079917
Printed all double excitations greater than 0.183339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4661 %
Double Excitation Contribution : 97.5339 %
||T1||/||T2|| : 0.1590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.031809 |
| 3 1 | 1 3 | 5 | | 0.058893 |
| 7 5 | 1 2 | 16 | | -0.136316 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.213038 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.462600 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.811743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.031408
Printed all double excitations greater than 0.197518
*******************************************************************************
--------------------------
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 0.4004341465 10.8963674106
2 0.6050738588 16.4648972465
3 0.6707949133 18.2532581108
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.850204283267701
@@ 3 2 -108.645564570973661
@@ 3 3 -108.579843516487898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3395 %
Double Excitation Contribution (+/-): 0.2070 % / 2.4534 %
||T1||/||T2|| : 6.0488
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 | | 0.978071 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.098188 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.049652 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.056615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.032622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8210 %
Double Excitation Contribution (+/-): 16.1814 % / 81.9976 %
||T1||/||T2|| : 0.1362
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 | | 0.029263 |
| 3 1 | 1 3 | 5 | | 0.106686 |
| 3 1 | 2 3 | 6 | | -0.036832 |
| 4 2 | 1 1 | 7 | | 0.029261 |
| 7 5 | 1 2 | 16 | | 0.054604 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.592943 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.392212 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.648274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.026989
Printed all double excitations greater than 0.198171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6682 %
Double Excitation Contribution (+/-): 38.8025 % / 55.5292 %
||T1||/||T2|| : 0.2451
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 | | 0.233927 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.557244 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.608637 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.461028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.047616
Printed all double excitations greater than 0.194249
*******************************************************************************
--------------------------
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 0.6479176565 17.6307362886
2 0.7099889361 19.3197817259
3 0.7288450019 19.8328813766
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.602720773201966
@@ 4 2 -108.540649493615348
@@ 4 3 -108.521793427830019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6307 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 | 0.492234 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492233 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492234 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
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 : 19.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2580 %
Double Excitation Contribution : 99.7420 %
||T1||/||T2|| : 0.0509
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 | | -0.017466 |
| 3 2 | 1 1 | 4 | | -0.017466 |
| 4 1 | 1 3 | 3 | | -0.039673 |
| 8 5 | 1 2 | 9 | | 0.017454 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.302330 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.923478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.010158
Printed all double excitations greater than 0.199742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1393 %
Double Excitation Contribution : 99.8607 %
||T1||/||T2|| : 0.0373
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 | | 0.024756 |
| 2 3 | 2 1 | 7 | | -0.008886 |
| 3 2 | 1 1 | 4 | | 0.024756 |
| 3 2 | 2 1 | 5 | | -0.008886 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.528359 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.451404 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.528359 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.451404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.007464
Printed all double excitations greater than 0.199861
*******************************************************************************
--------------------------
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 0.5786995517 15.7472158428
2 0.6376431101 17.3511516569
3 0.6832183618 18.5913173414
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.671938878068147
@@ 4 2 -108.612995319677310
@@ 4 3 -108.567420067976144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2109 %
Double Excitation Contribution (+/-): 0.0516 % / 99.7376 %
||T1||/||T2|| : 0.0460
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 | | 0.031194 |
| 3 2 | 1 1 | 4 | | 0.031194 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498125 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.481372 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498125 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.481372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.009184
Printed all double excitations greater than 0.199789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7803 %
Double Excitation Contribution (+/-): 0.1330 % / 99.0867 %
||T1||/||T2|| : 0.0887
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 | | -0.059342 |
| 2 3 | 2 1 | 7 | | 0.019497 |
| 3 2 | 1 1 | 4 | | 0.059342 |
| 3 2 | 2 1 | 5 | | -0.019497 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.507545 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.467623 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.507545 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.467623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.017667
Printed all double excitations greater than 0.199218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0447 %
Double Excitation Contribution (+/-): 0.5812 % / 99.3741 %
||T1||/||T2|| : 0.0212
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 | | -0.013429 |
| 2 3 | 2 1 | 7 | | 0.006579 |
| 3 2 | 1 1 | 4 | | 0.013429 |
| 3 2 | 2 1 | 5 | | -0.006579 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.311755 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.925702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.004230
Printed all double excitations greater than 0.199955
*******************************************************************************
--------------------------
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 0.3234262859 8.8008769293
2 0.5374374935 14.6244181236
3 0.7701069878 20.9556771266
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.927212143844400
@@ 5 2 -108.713200936276621
@@ 5 3 -108.480531441990564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5529 %
Double Excitation Contribution : 3.4471 %
||T1||/||T2|| : 5.2924
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 | | -0.690807 |
| 7 3 | 1 1 | 22 | | 0.690807 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.041068 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.039324 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.039961 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.039961 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.041068 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.039324 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.050362 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.057724 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050362 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9785 %
Double Excitation Contribution : 3.0215 %
||T1||/||T2|| : 5.6653
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 | | -0.325079 |
| 5 1 | 2 3 | 14 | | 0.236077 |
| 6 2 | 1 1 | 19 | | 0.627607 |
| 7 3 | 1 1 | 22 | | 0.627607 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053468 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196955
Printed all double excitations greater than 0.034765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3711 %
Double Excitation Contribution : 6.6289 %
||T1||/||T2|| : 3.7531
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 | | 0.914118 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.068689 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.068406 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.090564 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.090564 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.074897 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.056426 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074897 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.056426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.193257
Printed all double excitations greater than 0.051493
*******************************************************************************
--------------------------
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 0.2042026282 5.5566361725
2 0.2587447538 7.0408029066
3 0.6701119133 18.2346727359
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.046435801550757
@@ 5 2 -108.991893675995598
@@ 5 3 -108.580526516468012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5068 %
Double Excitation Contribution (+/-): 0.1375 % / 0.3558 %
||T1||/||T2|| : 14.2036
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 | | 0.697123 |
| 7 3 | 1 1 | 22 | | 0.697123 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007527 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005470 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007527 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005470 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005443 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005443 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003611 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003611 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.002980 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003257 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003042 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008298 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.006505 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003327 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | -0.003052 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003814 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005302 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003528 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003686 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.006155 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008076 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.002980 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003257 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.003052 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003814 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.006155 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008076 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.011062 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003042 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007990 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006505 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009817 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.008298 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003327 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005302 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003528 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003686 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005193 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005193 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.004046 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010959 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.004339 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010959 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005101 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003467 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003774 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004942 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003216 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004346 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.006286 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006343 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003293 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006343 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003052 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.004684 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.005161 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005757 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003390 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003569 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003731 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014032 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.002887 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.003809 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.002891 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003356 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.011392 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011392 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.003359 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003356 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007987 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.003052 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004661 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010959 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.004046 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010959 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004339 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005101 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003467 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003774 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006343 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003216 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004346 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.006286 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004942 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006343 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003293 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003356 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003052 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004684 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.005161 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005757 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014032 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003390 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003569 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002891 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003731 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011392 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.002887 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.003809 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003356 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007987 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003359 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011392 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.003052 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004661 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007990 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.011062 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.002809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4583 %
Double Excitation Contribution (+/-): 0.0807 % / 0.4610 %
||T1||/||T2|| : 13.5502
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 | | -0.699029 |
| 7 3 | 1 1 | 22 | | 0.699029 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.007522 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005509 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007522 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005509 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.005237 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005237 |
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | -0.002956 |
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002956 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003989 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003989 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003721 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.003427 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.007732 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012822 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013465 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003101 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003715 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.004189 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005001 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003667 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003829 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005941 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008114 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014562 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003459 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003721 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003427 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.004189 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005941 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008114 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014562 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003459 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004936 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012822 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003306 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013465 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.007732 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003101 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003715 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005001 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003667 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003829 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005124 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005124 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.004149 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011150 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.004408 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004903 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003795 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.003756 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.005012 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003303 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004403 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.006209 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006091 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003302 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.004684 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.004635 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005626 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.006569 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003324 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003084 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003803 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003565 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.014665 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.003878 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003250 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003855 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011195 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.003362 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003558 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004147 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003163 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.004598 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.004149 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011150 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004408 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004903 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003795 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003756 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003303 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004403 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.006209 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.005012 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006091 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003302 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003558 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004684 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.006569 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004635 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005626 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003324 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004147 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003163 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014665 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003084 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003803 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003565 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.003878 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003250 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003855 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003362 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011195 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004598 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004885 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006289 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.003479 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004686 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004534 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006932 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003349 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004885 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006289 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.003479 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.004936 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004686 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003349 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003306 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004534 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4888 %
Double Excitation Contribution (+/-): 0.2426 % / 2.2686 %
||T1||/||T2|| : 6.2307
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 | | 0.958544 |
| 5 1 | 2 3 | 14 | | -0.203935 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045368 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045368 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.072178 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.072178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031693
*******************************************************************************
--------------------------
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 0.2980462902 8.1102521143
2 0.7492283896 20.3875415698
3 0.8187207547 22.2785250171
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.952592139569887
@@ 6 2 -108.501410040170214
@@ 6 3 -108.431917675034555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1496 %
Double Excitation Contribution : 5.8504 %
||T1||/||T2|| : 4.0116
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 | | 0.963438 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.051048 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.151744 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.092453 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194061
Printed all double excitations greater than 0.048375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9801 %
Double Excitation Contribution : 10.0199 %
||T1||/||T2|| : 2.9967
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 | | 0.900854 |
| 6 1 | 1 2 | 4 | | 0.214819 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.214970 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.099425 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.087671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.189716
Printed all double excitations greater than 0.063308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9418 %
Double Excitation Contribution : 55.0582 %
||T1||/||T2|| : 0.9035
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 | | -0.313754 |
| 6 1 | 1 2 | 4 | | 0.568166 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.524331 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.183938 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.434768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.134077
Printed all double excitations greater than 0.148402
*******************************************************************************
--------------------------
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 0.2485527284 6.7634637886
2 0.7015868708 19.0911498976
3 0.7787657788 21.1912948167
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.002085701357814
@@ 6 2 -108.549051558961750
@@ 6 3 -108.471872650938664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7636 %
Double Excitation Contribution (+/-): 0.2266 % / 1.0099 %
||T1||/||T2|| : 8.9374
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 | | 0.985803 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022879 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034041 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054529 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028578 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4399 %
Double Excitation Contribution (+/-): 0.1419 % / 1.4182 %
||T1||/||T2|| : 7.9436
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 | | 0.936340 |
| 5 2 | 2 1 | 11 | | -0.238777 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.066116 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.056211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4208 %
Double Excitation Contribution (+/-): 10.2045 % / 61.3748 %
||T1||/||T2|| : 0.6301
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 | | 0.511723 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.449400 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.309414 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.601319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.106622
Printed all double excitations greater than 0.169209
*******************************************************************************
--------------------------
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 0.2980462902 8.1102521143
2 0.7492283896 20.3875415698
3 0.8187207547 22.2785250171
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.952592139569887
@@ 7 2 -108.501410040170228
@@ 7 3 -108.431917675034555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1496 %
Double Excitation Contribution : 5.8504 %
||T1||/||T2|| : 4.0116
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 | | 0.963438 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.051048 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.151744 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.092453 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194061
Printed all double excitations greater than 0.048375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9801 %
Double Excitation Contribution : 10.0199 %
||T1||/||T2|| : 2.9967
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 | | 0.900854 |
| 7 1 | 1 2 | 4 | | 0.214819 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.214970 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.087671 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.099425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.189716
Printed all double excitations greater than 0.063308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9418 %
Double Excitation Contribution : 55.0582 %
||T1||/||T2|| : 0.9035
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 | | -0.313754 |
| 7 1 | 1 2 | 4 | | 0.568166 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.524331 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.183938 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.434768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.134077
Printed all double excitations greater than 0.148402
*******************************************************************************
--------------------------
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 0.2485527284 6.7634637886
2 0.7015868708 19.0911498976
3 0.7787657788 21.1912948167
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.002085701357814
@@ 7 2 -108.549051558961764
@@ 7 3 -108.471872650938664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7636 %
Double Excitation Contribution (+/-): 0.2266 % / 1.0099 %
||T1||/||T2|| : 8.9374
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 | | 0.985803 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022879 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034041 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028578 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054529 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4399 %
Double Excitation Contribution (+/-): 0.1419 % / 1.4182 %
||T1||/||T2|| : 7.9436
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 | | 0.936340 |
| 5 3 | 2 1 | 12 | | -0.238777 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.066116 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.056211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4208 %
Double Excitation Contribution (+/-): 10.2045 % / 61.3748 %
||T1||/||T2|| : 0.6301
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 | | 0.511723 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.449400 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.309414 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.601319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.106622
Printed all double excitations greater than 0.169209
*******************************************************************************
--------------------------
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 0.3052779068 8.3070344128
2 0.3234264959 8.8008826448
3 0.9833956446 26.7595567154
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.945360522944128
@@ 8 2 -108.927211933802042
@@ 8 3 -108.267242785154238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8295 %
Double Excitation Contribution : 2.1705 %
||T1||/||T2|| : 6.7136
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 | | -0.694680 |
| 7 2 | 1 1 | 4 | | 0.694681 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007492 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007492 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009691 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009691 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014279 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010616 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014279 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010616 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012197 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007056 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025311 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015950 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022611 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021009 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013978 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016387 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015224 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012197 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007056 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022611 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021009 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025311 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015950 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013978 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015223 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016387 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009825 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009825 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021752 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007699 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021752 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009261 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007615 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012423 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006378 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009064 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012149 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012423 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006390 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013236 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006796 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006838 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006208 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013236 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006796 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022962 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007457 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006208 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022962 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006838 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009689 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007699 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021752 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021752 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009261 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007615 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006378 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009064 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012149 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012423 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012423 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006838 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006390 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013236 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006796 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006796 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006208 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013236 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007457 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022962 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006838 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006208 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022962 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009689 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012197 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.012254 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012949 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013978 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007099 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015979 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007056 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006608 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008255 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019421 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010059 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006918 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007574 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009554 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.018007 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006851 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020584 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007056 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.012254 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012949 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009554 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012197 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.018007 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007099 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006608 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008255 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020584 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010059 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006918 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007574 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006850 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013978 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019421 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.005893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5528 %
Double Excitation Contribution : 3.4472 %
||T1||/||T2|| : 5.2924
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 | | 0.690804 |
| 7 2 | 1 1 | 4 | | 0.690810 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.050365 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.057729 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.050365 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.057730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0369 %
Double Excitation Contribution : 99.9631 %
||T1||/||T2|| : 0.0192
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 | | -0.012814 |
| 6 3 | 2 1 | 8 | | 0.004424 |
| 7 2 | 1 1 | 4 | | 0.012814 |
| 7 2 | 2 1 | 5 | | -0.004422 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684371 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.003841
Printed all double excitations greater than 0.199963
*******************************************************************************
--------------------------
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 0.2587453035 7.0408178670
2 0.2935644500 7.9882950395
3 0.8014330275 21.8081020303
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.991893126211210
@@ 8 2 -108.957073979740713
@@ 8 3 -108.449205402228230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4583 %
Double Excitation Contribution (+/-): 0.0807 % / 0.4610 %
||T1||/||T2|| : 13.5504
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 | | 0.699029 |
| 7 2 | 1 1 | 4 | | 0.699030 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.002956 |
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003989 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003989 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.005237 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.005237 |
| 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.002956 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.007522 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005509 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.007522 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005509 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.008122 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006768 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.012431 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008445 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.004717 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.007882 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.004936 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.012431 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003306 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008445 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.008122 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006768 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.007882 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.004717 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005125 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005125 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011150 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.004148 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.004408 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004902 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003795 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003756 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006092 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003304 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004402 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.006209 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.005010 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003302 |
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.004685 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.004635 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.005626 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003558 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004147 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.003163 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.006569 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003324 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004534 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003085 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003803 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003565 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014661 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.003877 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011196 |
| 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.003362 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003250 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003855 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004598 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.004148 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.004408 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011150 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004903 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003795 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003757 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.005010 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003304 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004402 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.006209 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003302 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006091 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003250 |
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.004685 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.006569 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.004635 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.005626 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003324 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003855 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014662 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003085 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003803 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003565 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011196 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.003877 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003558 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.003163 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004147 |
| 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.003362 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004534 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004598 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004885 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006289 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.005075 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005621 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006932 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003426 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005941 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008114 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003480 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003101 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.004189 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.006497 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.005002 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003667 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003829 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003721 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006097 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003716 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.010028 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002982 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003480 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003721 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.004936 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.005075 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003306 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005621 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004885 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006289 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006097 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003426 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003099 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.004189 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.010028 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.005002 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003667 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003829 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002982 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003715 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006932 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.006497 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005941 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0675 %
Double Excitation Contribution (+/-): 0.1012 % / 0.8313 %
||T1||/||T2|| : 10.3074
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 | | 0.698929 |
| 7 2 | 1 1 | 4 | | -0.698930 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.025377 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.028950 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.025376 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.028950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4168 %
Double Excitation Contribution (+/-): 0.3361 % / 98.2470 %
||T1||/||T2|| : 0.1199
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 | | 0.059569 |
| 8 1 | 1 3 | 3 | | -0.102613 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690918 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.023806
Printed all double excitations greater than 0.198578
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 : -109.2506384297459618
Iter. 1: Coupled cluster CC3 energy : -109.2703511941419094
Iter. 2: Coupled cluster CC3 energy : -109.2674634567680840
Iter. 3: Coupled cluster CC3 energy : -109.2681722804989590
Iter. 4: Coupled cluster CC3 energy : -109.2682390438843498
Iter. 5: Coupled cluster CC3 energy : -109.2682610835695556
Iter. 6: Coupled cluster CC3 energy : -109.2682732453600920
Iter. 7: Coupled cluster CC3 energy : -109.2682768908013315
Iter. 8: Coupled cluster CC3 energy : -109.2682777709598554
Iter. 9: Coupled cluster CC3 energy : -109.2682778021655849
Iter. 10: Coupled cluster CC3 energy : -109.2682778093899856
CC3 energy converged to within 0.10D-07 is -109.268277809390
Final 2-norm of the CC vector function: 3.67562164D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9043906664
Total RSTAR energy: -109.2506384297
Total CC3 energy: -109.2682778094
+--------------------------------------------+
! 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= 0.709989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5090693160 13.8524807481
2 0.5864518711 15.9581671843
3 0.6115618117 16.6414434253
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.759208493356951
@@ 1 2 -108.681825938323158
@@ 1 3 -108.656715997728512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4741 %
Double Excitation Contribution : 99.5259 %
||T1||/||T2|| : 0.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.015638 |
| 2 2 | 1 1 | 16 | | 0.040949 |
| 2 2 | 2 1 | 17 | | -0.017149 |
| 3 3 | 1 1 | 18 | | 0.040949 |
| 3 3 | 2 1 | 19 | | -0.017149 |
| 5 5 | 1 2 | 26 | | -0.022718 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376474 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376474 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.013770
Printed all double excitations greater than 0.199525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9582 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 | -0.283025 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.566057 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.283025 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.283026 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.566058 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.283026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
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 : 16.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2793 %
Double Excitation Contribution : 99.7207 %
||T1||/||T2|| : 0.0529
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 | | 0.046012 |
| 2 2 | 1 1 | 16 | | -0.012200 |
| 3 3 | 1 1 | 18 | | 0.012200 |
| 5 5 | 4 2 | 29 | | 0.017056 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.644856 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.644856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.010570
Printed all double excitations greater than 0.199720
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= 0.611562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511363 13.914886
2 0.588484 16.013467
3 0.615305 16.743300
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= 0.615305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511282 13.912698
2 0.588410 16.011440
3 0.615167 16.739541
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= 0.615167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511285 13.912778
2 0.588412 16.011515
3 0.615172 16.739674
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.653106075764768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4794 %
Double Excitation Contribution : 99.5206 %
||T1||/||T2|| : 0.0694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.015645 |
| 2 2 | 1 1 | 16 | | 0.041151 |
| 2 2 | 2 1 | 17 | | -0.017213 |
| 3 3 | 1 1 | 18 | | 0.041151 |
| 3 3 | 2 1 | 19 | | -0.017213 |
| 5 5 | 1 2 | 26 | | -0.023088 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376498 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376498 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.013848
Printed all double excitations greater than 0.199520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0115 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 | -0.283016 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.566031 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.283016 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.283016 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.566029 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.283016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
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 : 16.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2849 %
Double Excitation Contribution : 99.7151 %
||T1||/||T2|| : 0.0535
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 | | 0.046293 |
| 2 2 | 1 1 | 16 | | -0.012514 |
| 3 3 | 1 1 | 18 | | 0.012514 |
| 5 5 | 4 2 | 29 | | 0.017445 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.644915 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.644915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.010676
Printed all double excitations greater than 0.199715
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= 0.588412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511881 13.929004
2 0.588946 16.026023
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= 0.588946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511870 13.928696
2 0.588935 16.025738
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.679342753838839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4805 %
Double Excitation Contribution : 99.5195 %
||T1||/||T2|| : 0.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.015654 |
| 2 2 | 1 1 | 16 | | 0.041195 |
| 2 2 | 2 1 | 17 | | -0.017230 |
| 3 3 | 1 1 | 18 | | 0.041195 |
| 3 3 | 2 1 | 19 | | -0.017230 |
| 5 5 | 1 2 | 26 | | -0.023131 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376513 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376513 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.013863
Printed all double excitations greater than 0.199519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0257 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 | -0.283010 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.566026 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.283010 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.283011 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.566030 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.283011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
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= 0.511870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513552 13.974452
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513518 13.973525
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.754760204129269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4845 %
Double Excitation Contribution : 99.5155 %
||T1||/||T2|| : 0.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.015652 |
| 2 2 | 1 1 | 16 | | 0.041341 |
| 2 2 | 2 1 | 17 | | -0.017274 |
| 3 3 | 1 1 | 18 | | 0.041341 |
| 3 3 | 2 1 | 19 | | -0.017274 |
| 5 5 | 1 2 | 26 | | -0.023438 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376539 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376539 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.013922
Printed all double excitations greater than 0.199515
--------------------------
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= 0.958012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6874794293 18.7072668874
2 0.8253652706 22.4593314916
3 0.9476406501 25.7866138218
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.580798380078676
@@ 1 2 -108.442912538798907
@@ 1 3 -108.320637159328754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1909 %
Double Excitation Contribution (+/-): 90.6223 % / 5.1869 %
||T1||/||T2|| : 0.2091
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 | | -0.123589 |
| 2 2 | 2 1 | 17 | | 0.056753 |
| 3 3 | 1 1 | 18 | | -0.123589 |
| 3 3 | 2 1 | 19 | | 0.056753 |
| 5 5 | 1 2 | 26 | | -0.066214 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.927576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.040943
Printed all double excitations greater than 0.195764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8542 %
Double Excitation Contribution (+/-): 0.4139 % / 6.7319 %
||T1||/||T2|| : 3.6047
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 | | 0.920482 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.098222 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.098222 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.130541 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.130541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192722
Printed all double excitations greater than 0.053463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0801 %
Double Excitation Contribution (+/-): 1.3661 % / 6.5538 %
||T1||/||T2|| : 3.4098
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 | | 0.507999 |
| 1 1 | 2 3 | 12 | | 0.600936 |
| 2 2 | 1 1 | 16 | | 0.325831 |
| 3 3 | 1 1 | 18 | | 0.325831 |
| 5 5 | 2 2 | 27 | | 0.268261 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.062993 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.127847 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.062993 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.127847 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.096706 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.096706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056285
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= 0.947641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.687859 18.717593
2 0.825416 22.460707
3 0.947739 25.789293
Converged root to diff. -0.000098 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.320538706537263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2166 %
Double Excitation Contribution (+/-): 90.5986 % / 5.1849 %
||T1||/||T2|| : 0.2098
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 | | -0.124076 |
| 2 2 | 2 1 | 17 | | 0.056805 |
| 3 3 | 1 1 | 18 | | -0.124076 |
| 3 3 | 2 1 | 19 | | 0.056805 |
| 5 5 | 1 2 | 26 | | -0.066236 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.927453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.041069
Printed all double excitations greater than 0.195738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8779 %
Double Excitation Contribution (+/-): 0.4135 % / 6.7086 %
||T1||/||T2|| : 3.6112
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 | | 0.920609 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.098085 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.098085 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.130233 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.130233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192746
Printed all double excitations greater than 0.053374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2319 %
Double Excitation Contribution (+/-): 1.3451 % / 6.4231 %
||T1||/||T2|| : 3.4457
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 | | 0.508242 |
| 1 1 | 2 3 | 12 | | 0.601239 |
| 2 2 | 1 1 | 16 | | 0.326741 |
| 3 3 | 1 1 | 18 | | 0.326742 |
| 5 5 | 2 2 | 27 | | 0.268134 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.062255 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.126772 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.062255 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.126772 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.094931 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.094931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055743
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= 0.825416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692113 18.833343
2 0.825973 22.475876
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= 0.825973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692096 18.832892
2 0.825975 22.475916
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.442303083626797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5172 %
Double Excitation Contribution (+/-): 90.3198 % / 5.1629 %
||T1||/||T2|| : 0.2175
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 | | -0.129607 |
| 2 2 | 2 1 | 17 | | 0.057421 |
| 3 3 | 1 1 | 18 | | -0.129607 |
| 3 3 | 2 1 | 19 | | 0.057421 |
| 5 5 | 1 2 | 26 | | -0.066534 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.926023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.042508
Printed all double excitations greater than 0.195431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1404 %
Double Excitation Contribution (+/-): 0.4110 % / 6.4486 %
||T1||/||T2|| : 3.6848
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 | | 0.921938 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.096511 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.096511 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.126764 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.126763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.193019
Printed all double excitations greater than 0.052382
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696342 18.948419
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696214 18.944958
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696218 18.945051
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.572059973383048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8236 %
Double Excitation Contribution (+/-): 90.0346 % / 5.1418 %
||T1||/||T2|| : 0.2251
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 | | -0.135002 |
| 2 2 | 2 1 | 17 | | 0.058000 |
| 3 3 | 1 1 | 18 | | -0.135002 |
| 3 3 | 2 1 | 19 | | 0.058000 |
| 5 5 | 1 2 | 26 | | -0.066934 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.924556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.043925
Printed all double excitations greater than 0.195117
*******************************************************************************
--------------------------
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= 0.691997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4577015934 12.4546939121
2 0.6052220411 16.4689294921
3 0.6100956373 16.6015467905
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.810576215970443
@@ 2 2 -108.663055768312290
@@ 2 3 -108.658182172124370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.1356 %
Double Excitation Contribution : 41.8644 %
||T1||/||T2|| : 1.1784
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 | | 0.755129 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.489287 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.214804 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.299005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.152493
Printed all double excitations greater than 0.129405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0529 %
Double Excitation Contribution : 99.9471 %
||T1||/||T2|| : 0.0230
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 | | -0.016265 |
| 4 3 | 1 1 | 12 | | -0.016265 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492022 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492022 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.492022 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.492022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.004601
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1018 %
Double Excitation Contribution : 68.8982 %
||T1||/||T2|| : 0.6719
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 | | 0.552237 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.338288 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.314099 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.650214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.111538
Printed all double excitations greater than 0.166010
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= 0.610096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458706 12.482020
2 0.607776 16.538422
3 0.612398 16.664202
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= 0.612398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458675 12.481187
2 0.607706 16.536518
3 0.612352 16.662940
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.655926001153247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.8540 %
Double Excitation Contribution : 41.1460 %
||T1||/||T2|| : 1.1960
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 | | 0.759835 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.484929 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213151 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.295417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.153433
Printed all double excitations greater than 0.128290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0534 %
Double Excitation Contribution : 99.9466 %
||T1||/||T2|| : 0.0231
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 | | -0.016341 |
| 4 3 | 1 1 | 12 | | -0.016341 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491975 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491975 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491975 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004622
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.4635 %
Double Excitation Contribution : 69.5365 %
||T1||/||T2|| : 0.6619
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 | | 0.546497 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.347184 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.311281 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.651832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.110388
Printed all double excitations greater than 0.166777
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= 0.607706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458730 12.482673
2 0.607848 16.540396
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= 0.607848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458728 12.482626
2 0.607844 16.540278
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.660433756919716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.8888 %
Double Excitation Contribution : 41.1112 %
||T1||/||T2|| : 1.1968
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 | | 0.760063 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.484728 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213079 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.295215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.153478
Printed all double excitations greater than 0.128236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0534 %
Double Excitation Contribution : 99.9466 %
||T1||/||T2|| : 0.0231
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 | | -0.016341 |
| 4 3 | 1 1 | 12 | | -0.016341 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491975 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491975 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491975 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004622
Printed all double excitations greater than 0.199947
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460384 12.527679
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460366 12.527206
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.807911438165050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.0893 %
Double Excitation Contribution : 39.9107 %
||T1||/||T2|| : 1.2270
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 | | 0.767857 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.477369 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.210425 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.288966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.155035
Printed all double excitations greater than 0.126350
*******************************************************************************
--------------------------
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= 0.670795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3963968206 10.7865061840
2 0.5165843515 14.0569752655
3 0.5709751868 15.5370251826
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.871880988826305
@@ 2 2 -108.751693457889999
@@ 2 3 -108.697302622583166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4992 %
Double Excitation Contribution (+/-): 0.2254 % / 4.2754 %
||T1||/||T2|| : 4.6063
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 | | 0.968730 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051864 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.140873 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.096265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8082 %
Double Excitation Contribution (+/-): 20.6730 % / 77.5188 %
||T1||/||T2|| : 0.1357
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 | | -0.026959 |
| 2 1 | 1 3 | 5 | | 0.085766 |
| 2 1 | 2 3 | 6 | | -0.032514 |
| 4 3 | 1 1 | 12 | | 0.026959 |
| 6 5 | 1 2 | 16 | | 0.087800 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.597990 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.445101 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.598967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.026894
Printed all double excitations greater than 0.198184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7970 %
Double Excitation Contribution (+/-): 34.6128 % / 51.5901 %
||T1||/||T2|| : 0.4001
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 | | 0.367415 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.577607 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.490630 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.499856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.074289
Printed all double excitations greater than 0.185691
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= 0.570975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396747 10.796035
2 0.519846 14.145716
3 0.574721 15.638947
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= 0.574721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396748 10.796071
2 0.519727 14.142497
3 0.574586 15.635277
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= 0.574586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396748 10.796069
2 0.519731 14.142612
3 0.574591 15.635409
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.693687068705117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6075 %
Double Excitation Contribution (+/-): 0.2253 % / 4.1672 %
||T1||/||T2|| : 4.6654
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 | | 0.969289 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051662 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.138726 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.094276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8079 %
Double Excitation Contribution (+/-): 20.3376 % / 77.8545 %
||T1||/||T2|| : 0.1357
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 | | -0.027023 |
| 2 1 | 1 3 | 5 | | 0.086460 |
| 2 1 | 2 3 | 6 | | -0.032564 |
| 4 3 | 1 1 | 12 | | 0.027023 |
| 6 5 | 1 2 | 16 | | 0.087035 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.597648 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.441411 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.602979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.026892
Printed all double excitations greater than 0.198184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2169 %
Double Excitation Contribution (+/-): 34.9507 % / 51.8324 %
||T1||/||T2|| : 0.3903
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 | | 0.359592 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.580316 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.495342 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.497743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.072710
Printed all double excitations greater than 0.186315
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= 0.519731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396921 10.800766
2 0.521428 14.188767
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= 0.521428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396924 10.800846
2 0.521377 14.187388
Converged root to diff. 0.000051 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.746900895472180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6613 %
Double Excitation Contribution (+/-): 0.2256 % / 4.1132 %
||T1||/||T2|| : 4.6956
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 | | 0.969567 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051601 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.137638 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.093245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8080 %
Double Excitation Contribution (+/-): 20.1672 % / 78.0248 %
||T1||/||T2|| : 0.1357
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 | | -0.027059 |
| 2 1 | 1 3 | 5 | | 0.086831 |
| 2 1 | 2 3 | 6 | | -0.032606 |
| 4 3 | 1 1 | 12 | | 0.027059 |
| 6 5 | 1 2 | 16 | | 0.086620 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.597541 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.439521 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.604956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.026892
Printed all double excitations greater than 0.198184
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397317 10.811533
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397317 10.811549
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 -108.870960667406777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7734 %
Double Excitation Contribution (+/-): 0.2258 % / 4.0008 %
||T1||/||T2|| : 4.7602
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 | | 0.970144 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051352 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.135361 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.091124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041117
*******************************************************************************
--------------------------
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= 0.747699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4569737466 12.4348881932
2 0.6033982038 16.4193003553
3 0.6084576739 16.5569755409
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.811304062766396
@@ 3 2 -108.664879605586961
@@ 3 3 -108.659820135455902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.5946 %
Double Excitation Contribution : 42.4054 %
||T1||/||T2|| : 1.1654
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 | | 0.751567 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216011 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492526 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.301739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.151782
Printed all double excitations greater than 0.130239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0526 %
Double Excitation Contribution : 99.9474 %
||T1||/||T2|| : 0.0229
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 | | -0.016213 |
| 4 2 | 1 1 | 7 | | 0.016214 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492057 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492080 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492001 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004586
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5846 %
Double Excitation Contribution : 68.4154 %
||T1||/||T2|| : 0.6795
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 | | 0.556536 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.331549 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.648917 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.316147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.112400
Printed all double excitations greater than 0.165427
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= 0.608458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458725 12.482547
2 0.607825 16.539772
3 0.612444 16.665439
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= 0.612444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458675 12.481184
2 0.607705 16.536486
3 0.612345 16.662749
Converged root to diff. 0.000099 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.655933048300525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.8555 %
Double Excitation Contribution : 41.1445 %
||T1||/||T2|| : 1.1960
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 | | 0.759845 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213169 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.484918 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.295376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.153435
Printed all double excitations greater than 0.128288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0534 %
Double Excitation Contribution : 99.9466 %
||T1||/||T2|| : 0.0231
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 | | -0.016339 |
| 4 2 | 1 1 | 7 | | 0.016339 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491976 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491977 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.491974 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.491977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004621
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.4643 %
Double Excitation Contribution : 69.5357 %
||T1||/||T2|| : 0.6619
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 | | 0.546502 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.347208 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.651834 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.311234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.110389
Printed all double excitations greater than 0.166776
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= 0.607705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458730 12.482676
2 0.607848 16.540392
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= 0.607848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458728 12.482629
2 0.607844 16.540274
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.660433911635920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.8852 %
Double Excitation Contribution : 41.1148 %
||T1||/||T2|| : 1.1968
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 | | 0.760039 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213088 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.484750 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.295237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.153473
Printed all double excitations greater than 0.128242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0534 %
Double Excitation Contribution : 99.9466 %
||T1||/||T2|| : 0.0231
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 | | -0.016341 |
| 4 2 | 1 1 | 7 | | 0.016341 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491974 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491975 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.491972 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.491975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004622
Printed all double excitations greater than 0.199947
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460384 12.527679
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460366 12.527206
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.807911433031379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.0893 %
Double Excitation Contribution : 39.9107 %
||T1||/||T2|| : 1.2270
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 | | 0.767857 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.210425 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.477369 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.288966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.155035
Printed all double excitations greater than 0.126350
*******************************************************************************
--------------------------
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= 0.670795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3963968206 10.7865061841
2 0.5165843515 14.0569752658
3 0.5709751868 15.5370251819
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.871880988822824
@@ 3 2 -108.751693457879171
@@ 3 3 -108.697302622607111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4992 %
Double Excitation Contribution (+/-): 0.2254 % / 4.2754 %
||T1||/||T2|| : 4.6063
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 | | 0.968730 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.140873 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051864 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.096266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8082 %
Double Excitation Contribution (+/-): 20.6730 % / 77.5188 %
||T1||/||T2|| : 0.1357
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 | | 0.026960 |
| 3 1 | 1 3 | 5 | | 0.085766 |
| 3 1 | 2 3 | 6 | | -0.032514 |
| 4 2 | 1 1 | 7 | | 0.026959 |
| 7 5 | 1 2 | 16 | | 0.087800 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.597996 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.445101 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.598962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.026894
Printed all double excitations greater than 0.198184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7970 %
Double Excitation Contribution (+/-): 34.6128 % / 51.5901 %
||T1||/||T2|| : 0.4001
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 | | 0.367415 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.490608 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.577607 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.499878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.074289
Printed all double excitations greater than 0.185691
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= 0.570975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396747 10.796035
2 0.519846 14.145716
3 0.574721 15.638947
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= 0.574721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396748 10.796071
2 0.519727 14.142497
3 0.574586 15.635277
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= 0.574586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396748 10.796069
2 0.519731 14.142612
3 0.574591 15.635409
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.693687068726803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6075 %
Double Excitation Contribution (+/-): 0.2253 % / 4.1672 %
||T1||/||T2|| : 4.6654
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 | | 0.969289 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.138726 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051662 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.094276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8079 %
Double Excitation Contribution (+/-): 20.3376 % / 77.8545 %
||T1||/||T2|| : 0.1357
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 | | 0.027023 |
| 3 1 | 1 3 | 5 | | 0.086460 |
| 3 1 | 2 3 | 6 | | -0.032564 |
| 4 2 | 1 1 | 7 | | 0.027023 |
| 7 5 | 1 2 | 16 | | 0.087035 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.597651 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.441411 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.602976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.026892
Printed all double excitations greater than 0.198184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2169 %
Double Excitation Contribution (+/-): 34.9507 % / 51.8324 %
||T1||/||T2|| : 0.3903
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 | | 0.359592 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.495316 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.580316 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.497768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.072710
Printed all double excitations greater than 0.186315
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= 0.519731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396921 10.800766
2 0.521428 14.188767
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= 0.521428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396924 10.800846
2 0.521377 14.187388
Converged root to diff. 0.000051 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.746900895443446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6613 %
Double Excitation Contribution (+/-): 0.2256 % / 4.1132 %
||T1||/||T2|| : 4.6956
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 | | 0.969567 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.137638 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051601 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.093245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8080 %
Double Excitation Contribution (+/-): 20.1672 % / 78.0248 %
||T1||/||T2|| : 0.1357
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 | | 0.027059 |
| 3 1 | 1 3 | 5 | | 0.086831 |
| 3 1 | 2 3 | 6 | | -0.032606 |
| 4 2 | 1 1 | 7 | | 0.027059 |
| 7 5 | 1 2 | 16 | | 0.086620 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.597542 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.439521 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.604955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.026892
Printed all double excitations greater than 0.198184
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397317 10.811533
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397317 10.811549
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 -108.870960667427880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7734 %
Double Excitation Contribution (+/-): 0.2258 % / 4.0008 %
||T1||/||T2|| : 4.7602
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 | | 0.970144 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.135361 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051352 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.091124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041117
*******************************************************************************
--------------------------
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= 0.728845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5860490560 15.9472060274
2 0.6108079989 16.6209311354
3 0.6561006911 17.8534079850
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.682228753437087
@@ 4 2 -108.657469810534778
@@ 4 3 -108.612177118326301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9472 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 | 0.492515 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492514 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492515 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
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 : 16.6209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1430 %
Double Excitation Contribution : 99.8570 %
||T1||/||T2|| : 0.0378
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 | | -0.008690 |
| 3 2 | 1 1 | 4 | | -0.008690 |
| 4 1 | 1 3 | 3 | | -0.032953 |
| 8 5 | 1 2 | 9 | | 0.012176 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.229708 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.924953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.007563
Printed all double excitations greater than 0.199857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0248 %
Double Excitation Contribution : 99.9752 %
||T1||/||T2|| : 0.0158
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 | | 0.007995 |
| 2 3 | 2 1 | 7 | | -0.003264 |
| 3 2 | 1 1 | 4 | | 0.007995 |
| 3 2 | 2 1 | 5 | | -0.003264 |
| 4 1 | 1 3 | 3 | | 0.005056 |
| 8 5 | 1 2 | 9 | | -0.008321 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.465092 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495727 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.465092 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.003150
Printed all double excitations greater than 0.199975
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= 0.656101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587580 15.988855
2 0.613651 16.698281
3 0.658000 17.905094
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= 0.658000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587540 15.987788
2 0.613579 16.696320
3 0.657952 17.903777
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.610326090799362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9878 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 | 0.492505 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492503 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492504 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
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 : 16.6963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1453 %
Double Excitation Contribution : 99.8547 %
||T1||/||T2|| : 0.0382
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 | | -0.008886 |
| 3 2 | 1 1 | 4 | | -0.008886 |
| 4 1 | 1 3 | 3 | | -0.033115 |
| 8 5 | 1 2 | 9 | | 0.012390 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.233469 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.925052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.007625
Printed all double excitations greater than 0.199855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0256 %
Double Excitation Contribution : 99.9744 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.008342 |
| 2 3 | 2 1 | 7 | | -0.003403 |
| 3 2 | 1 1 | 4 | | 0.008342 |
| 3 2 | 2 1 | 5 | | -0.003403 |
| 4 1 | 1 3 | 3 | | 0.004878 |
| 8 5 | 1 2 | 9 | | -0.008116 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.467361 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.494983 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.467361 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.003201
Printed all double excitations greater than 0.199974
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= 0.613579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588444 16.012381
2 0.615231 16.741290
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= 0.615231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588411 16.011476
2 0.615170 16.739638
Converged root to diff. 0.000061 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.653107406727401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0115 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 | 0.492497 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492496 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492497 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
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 : 16.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1467 %
Double Excitation Contribution : 99.8533 %
||T1||/||T2|| : 0.0383
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 | | -0.008987 |
| 3 2 | 1 1 | 4 | | -0.008987 |
| 4 1 | 1 3 | 3 | | -0.033209 |
| 8 5 | 1 2 | 9 | | 0.012511 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.235559 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.925140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.007659
Printed all double excitations greater than 0.199853
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588946 16.026037
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588935 16.025748
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.679342401253180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0257 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 | 0.492492 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492491 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492492 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
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= 0.683218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5129334833 13.9576300894
2 0.5629179706 15.3177771763
3 0.5889647917 16.0265472325
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.755344326045574
@@ 4 2 -108.705359838803304
@@ 4 3 -108.679313017713028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1658 %
Double Excitation Contribution (+/-): 0.0506 % / 99.7836 %
||T1||/||T2|| : 0.0408
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 | | 0.027549 |
| 3 2 | 1 1 | 4 | | 0.027549 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495960 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484565 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495960 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.008144
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3957 %
Double Excitation Contribution (+/-): 0.1743 % / 99.4299 %
||T1||/||T2|| : 0.0630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.042305 |
| 2 3 | 2 1 | 7 | | 0.013744 |
| 3 2 | 1 1 | 4 | | 0.042305 |
| 3 2 | 2 1 | 5 | | -0.013744 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.341457 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.452574 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.465833 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.452574 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.465833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.012581
Printed all double excitations greater than 0.199604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1930 %
Double Excitation Contribution (+/-): 0.4461 % / 99.3609 %
||T1||/||T2|| : 0.0440
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 | | -0.028335 |
| 2 3 | 2 1 | 7 | | 0.012734 |
| 3 2 | 1 1 | 4 | | 0.028335 |
| 3 2 | 2 1 | 5 | | -0.012734 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.284649 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.839889 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.238948 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.238948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.008787
Printed all double excitations greater than 0.199807
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= 0.588965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515011 14.014167
2 0.565847 15.397468
3 0.591997 16.109052
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= 0.591997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514946 14.012395
2 0.565757 15.395023
3 0.591902 16.106466
Converged root to diff. 0.000095 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.676376055052458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1667 %
Double Excitation Contribution (+/-): 0.0506 % / 99.7827 %
||T1||/||T2|| : 0.0409
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 | | 0.027626 |
| 3 2 | 1 1 | 4 | | 0.027626 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495969 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484513 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495969 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.008165
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4132 %
Double Excitation Contribution (+/-): 0.1698 % / 99.4170 %
||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 3 | 1 1 | 6 | | -0.043201 |
| 2 3 | 2 1 | 7 | | 0.014138 |
| 3 2 | 1 1 | 4 | | 0.043201 |
| 3 2 | 2 1 | 5 | | -0.014138 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.318127 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.458309 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.468278 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.458309 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.468278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.012857
Printed all double excitations greater than 0.199586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1827 %
Double Excitation Contribution (+/-): 0.4558 % / 99.3615 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.027555 |
| 2 3 | 2 1 | 7 | | 0.012414 |
| 3 2 | 1 1 | 4 | | 0.027555 |
| 3 2 | 2 1 | 5 | | -0.012414 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.286629 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.850402 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.227247 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.227247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.008548
Printed all double excitations greater than 0.199817
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= 0.565757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515505 14.027613
2 0.566529 15.416036
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= 0.566529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515489 14.027168
2 0.566507 15.415441
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.701770748267720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1669 %
Double Excitation Contribution (+/-): 0.0506 % / 99.7824 %
||T1||/||T2|| : 0.0409
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 | | 0.027651 |
| 3 2 | 1 1 | 4 | | 0.027651 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495979 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484494 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495979 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.008172
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4179 %
Double Excitation Contribution (+/-): 0.1686 % / 99.4135 %
||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 3 | 1 1 | 6 | | -0.043434 |
| 2 3 | 2 1 | 7 | | 0.014243 |
| 3 2 | 1 1 | 4 | | 0.043434 |
| 3 2 | 2 1 | 5 | | -0.014243 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.311922 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.459766 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.468881 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.459766 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.468881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.012929
Printed all double excitations greater than 0.199582
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516553 14.056111
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516531 14.055516
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.751747094687786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1674 %
Double Excitation Contribution (+/-): 0.0506 % / 99.7820 %
||T1||/||T2|| : 0.0410
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 | | 0.027692 |
| 3 2 | 1 1 | 4 | | 0.027692 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495988 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484465 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495988 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.008183
Printed all double excitations greater than 0.199833
*******************************************************************************
--------------------------
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= 0.770107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3103344681 8.4446304456
2 0.4875009917 13.2655767884
3 0.7571959779 20.6043506771
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.957943341270976
@@ 5 2 -108.780776817672503
@@ 5 3 -108.511081831483096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3023 %
Double Excitation Contribution : 3.6977 %
||T1||/||T2|| : 5.1033
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 | | -0.690669 |
| 7 3 | 1 1 | 22 | | 0.690669 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040235 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040235 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055800 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.070431 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055800 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.070431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196268
Printed all double excitations greater than 0.038459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9011 %
Double Excitation Contribution : 3.0989 %
||T1||/||T2|| : 5.5919
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 | | -0.244472 |
| 5 1 | 2 3 | 14 | | 0.207170 |
| 6 2 | 1 1 | 19 | | 0.650881 |
| 7 3 | 1 1 | 22 | | 0.650881 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.058298 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044411 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058298 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.044411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7935 %
Double Excitation Contribution : 9.2065 %
||T1||/||T2|| : 3.1404
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 | | 0.918044 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.073254 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072491 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105288 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105288 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.110801 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.066091 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.110801 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.066091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.190571
Printed all double excitations greater than 0.060684
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= 0.757196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310494 8.448965
2 0.487974 13.278447
3 0.757269 20.606334
Converged root to diff. -0.000073 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.511008959890319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3039 %
Double Excitation Contribution : 3.6961 %
||T1||/||T2|| : 5.1045
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 | | -0.690671 |
| 7 3 | 1 1 | 22 | | 0.690671 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040229 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040229 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055769 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.070362 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055769 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.070362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9006 %
Double Excitation Contribution : 3.0994 %
||T1||/||T2|| : 5.5915
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 | | -0.245058 |
| 5 1 | 2 3 | 14 | | 0.207369 |
| 6 2 | 1 1 | 19 | | 0.650732 |
| 7 3 | 1 1 | 22 | | 0.650732 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.058288 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044345 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058288 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.044345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8162 %
Double Excitation Contribution : 9.1838 %
||T1||/||T2|| : 3.1446
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 | | 0.918070 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.073246 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072494 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105187 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105187 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.110455 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.066029 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.110455 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.066029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.190595
Printed all double excitations greater than 0.060610
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= 0.487974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313387 8.527707
2 0.496137 13.500578
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= 0.496137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313310 8.525602
2 0.495928 13.494877
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= 0.495928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313312 8.525654
2 0.495933 13.495014
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.772345150843705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3441 %
Double Excitation Contribution : 3.6559 %
||T1||/||T2|| : 5.1335
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 | | -0.690749 |
| 7 3 | 1 1 | 22 | | 0.690749 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040175 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040175 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055287 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.068697 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055287 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.068697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8910 %
Double Excitation Contribution : 3.1090 %
||T1||/||T2|| : 5.5825
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 | | -0.255230 |
| 5 1 | 2 3 | 14 | | 0.210986 |
| 6 2 | 1 1 | 19 | | 0.648082 |
| 7 3 | 1 1 | 22 | | 0.648082 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.058034 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.043214 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058034 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.043214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035265
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314906 8.569027
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314894 8.568688
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.953384296311171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3665 %
Double Excitation Contribution : 3.6335 %
||T1||/||T2|| : 5.1499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.690793 |
| 7 3 | 1 1 | 22 | | 0.690793 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040132 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040132 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.054989 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067801 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054989 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038123
*******************************************************************************
--------------------------
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= 0.670112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2028614300 5.5201403119
2 0.2528159486 6.8794719106
3 0.6606208984 17.9764090826
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.065416379434794
@@ 5 2 -109.015461860832602
@@ 5 3 -108.607656911023625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4756 %
Double Excitation Contribution (+/-): 0.1342 % / 0.3902 %
||T1||/||T2|| : 13.7734
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 | | 0.697842 |
| 7 3 | 1 1 | 22 | | 0.697842 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015604 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4469 %
Double Excitation Contribution (+/-): 0.0874 % / 0.4657 %
||T1||/||T2|| : 13.4090
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 | | -0.699710 |
| 7 3 | 1 1 | 22 | | 0.699710 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014897 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014897 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016054 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5768 %
Double Excitation Contribution (+/-): 0.2864 % / 5.1368 %
||T1||/||T2|| : 4.1760
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 | | 0.944700 |
| 5 1 | 2 3 | 14 | | -0.198875 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050876 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050876 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.133842 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.133842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046575
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= 0.660621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202899 5.521150
2 0.252887 6.881414
3 0.660651 17.977229
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.607626788554995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4756 %
Double Excitation Contribution (+/-): 0.1342 % / 0.3902 %
||T1||/||T2|| : 13.7734
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 | | 0.697842 |
| 7 3 | 1 1 | 22 | | 0.697842 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015604 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4469 %
Double Excitation Contribution (+/-): 0.0874 % / 0.4657 %
||T1||/||T2|| : 13.4090
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 | | -0.699710 |
| 7 3 | 1 1 | 22 | | 0.699710 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014897 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014897 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016054 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5805 %
Double Excitation Contribution (+/-): 0.2861 % / 5.1334 %
||T1||/||T2|| : 4.1775
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 | | 0.944724 |
| 5 1 | 2 3 | 14 | | -0.198862 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050852 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050852 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.133797 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.133797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.194505
Printed all double excitations greater than 0.046560
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= 0.252887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204373 5.561266
2 0.255520 6.953059
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= 0.255520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204365 5.561067
2 0.255507 6.952692
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.012771085977377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4795 %
Double Excitation Contribution (+/-): 0.1336 % / 0.3869 %
||T1||/||T2|| : 13.8244
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 | | 0.697752 |
| 7 3 | 1 1 | 22 | | 0.697752 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015416 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4485 %
Double Excitation Contribution (+/-): 0.0864 % / 0.4651 %
||T1||/||T2|| : 13.4281
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 | | -0.699629 |
| 7 3 | 1 1 | 22 | | 0.699629 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015905 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014853
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204522 5.565340
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204522 5.565329
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.063755730312721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.1335 % / 0.3866 %
||T1||/||T2|| : 13.8306
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 | | 0.697745 |
| 7 3 | 1 1 | 22 | | 0.697745 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015401 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014423
*******************************************************************************
--------------------------
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= 0.818721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2930509752 7.9743226789
2 0.7225338491 19.6611461714
3 0.7600917981 20.6831499541
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.975226834203113
@@ 6 2 -108.545743960332203
@@ 6 3 -108.508186011246977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6890 %
Double Excitation Contribution : 7.3110 %
||T1||/||T2|| : 3.5606
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 | | 0.956152 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055444 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054343 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173457 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107333 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6329 %
Double Excitation Contribution : 37.3671 %
||T1||/||T2|| : 1.2947
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 | | 0.675759 |
| 6 1 | 1 2 | 4 | | 0.362322 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.477993 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.294797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.158282
Printed all double excitations greater than 0.122257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.7333 %
Double Excitation Contribution : 44.2667 %
||T1||/||T2|| : 1.1221
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 | | -0.654670 |
| 6 1 | 1 2 | 4 | | 0.317441 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.397965 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.173175 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.196634 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.421424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.149309
Printed all double excitations greater than 0.133067
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= 0.760092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293303 7.981185
2 0.723727 19.693607
3 0.761428 20.719505
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= 0.761428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293298 7.981046
2 0.723700 19.692869
3 0.761398 20.718689
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.506879968302627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7287 %
Double Excitation Contribution : 7.2713 %
||T1||/||T2|| : 3.5711
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 | | 0.956359 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055356 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054138 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.172903 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106961 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9296 %
Double Excitation Contribution : 36.0704 %
||T1||/||T2|| : 1.3313
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 | | 0.687347 |
| 6 1 | 1 2 | 4 | | 0.358163 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.469403 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.287239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.159912
Printed all double excitations greater than 0.120117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7505 %
Double Excitation Contribution : 45.2495 %
||T1||/||T2|| : 1.1000
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 | | -0.642865 |
| 6 1 | 1 2 | 4 | | 0.326086 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.406261 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.174668 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.194038 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.425631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.147987
Printed all double excitations greater than 0.134536
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= 0.723700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293455 7.985322
2 0.724416 19.712353
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= 0.724416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293453 7.985249
2 0.724402 19.711980
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.543875847824268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7528 %
Double Excitation Contribution : 7.2472 %
||T1||/||T2|| : 3.5775
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 | | 0.956485 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055310 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054018 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.172571 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106721 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192616
Printed all double excitations greater than 0.053841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7218 %
Double Excitation Contribution : 35.2782 %
||T1||/||T2|| : 1.3545
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 | | 0.694421 |
| 6 1 | 1 2 | 4 | | 0.355440 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.464045 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.282562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.160900
Printed all double excitations greater than 0.118791
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295041 8.028481
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295037 8.028355
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.973241170049278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9814 %
Double Excitation Contribution : 7.0186 %
||T1||/||T2|| : 3.6398
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 | | 0.957679 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.054836 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169375 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.104460 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192854
Printed all double excitations greater than 0.052985
*******************************************************************************
--------------------------
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= 0.778766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2441737501 6.6443057268
2 0.6840868042 18.6149488634
3 0.6963925323 18.9498047583
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.024104059333695
@@ 6 2 -108.584191005141264
@@ 6 3 -108.571885277054221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5300 %
Double Excitation Contribution (+/-): 0.2698 % / 1.2002 %
||T1||/||T2|| : 8.1871
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 | | 0.985090 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035644 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063012 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032611 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7868 %
Double Excitation Contribution (+/-): 2.4025 % / 11.8106 %
||T1||/||T2|| : 2.4568
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 | | 0.889165 |
| 5 2 | 2 1 | 11 | | -0.217114 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.266080 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.147335 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.179670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.185242
Printed all double excitations greater than 0.075401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0854 %
Double Excitation Contribution (+/-): 5.6100 % / 27.3046 %
||T1||/||T2|| : 1.4276
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 | | 0.713453 |
| 5 2 | 2 1 | 11 | | -0.181377 |
| 6 1 | 1 2 | 4 | | -0.333195 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.254040 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.157680 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.229844 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.409636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.163811
Printed all double excitations greater than 0.114742
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= 0.696393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244548 6.654492
2 0.685556 18.654940
3 0.698565 19.008928
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= 0.698565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244542 6.654322
2 0.685526 18.654105
3 0.698513 19.007514
Converged root to diff. 0.000052 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.569764506824598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5377 %
Double Excitation Contribution (+/-): 0.2684 % / 1.1940 %
||T1||/||T2|| : 8.2087
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 | | 0.985119 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035606 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062773 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032492 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7246 %
Double Excitation Contribution (+/-): 1.8337 % / 9.4416 %
||T1||/||T2|| : 2.8052
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 | | 0.902839 |
| 5 2 | 2 1 | 11 | | -0.220872 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.239430 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.127570 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.150028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.188388
Printed all double excitations greater than 0.067158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.5366 %
Double Excitation Contribution (+/-): 6.7816 % / 32.6817 %
||T1||/||T2|| : 1.2385
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 | | 0.663080 |
| 5 2 | 2 1 | 11 | | -0.169823 |
| 6 1 | 1 2 | 4 | | -0.344406 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.291308 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.158079 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.253080 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.446176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.155611
Printed all double excitations greater than 0.125640
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= 0.685526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244594 6.655749
2 0.685731 18.659678
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= 0.685731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244594 6.655734
2 0.685729 18.659628
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.582549090344159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5386 %
Double Excitation Contribution (+/-): 0.2682 % / 1.1932 %
||T1||/||T2|| : 8.2115
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 | | 0.985122 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035599 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062741 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032473 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1132 %
Double Excitation Contribution (+/-): 1.7574 % / 9.1294 %
||T1||/||T2|| : 2.8610
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 | | 0.904588 |
| 5 2 | 2 1 | 11 | | -0.221361 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.235626 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.124676 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.145722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.188800
Printed all double excitations greater than 0.065990
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246250 6.700815
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246247 6.700726
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.022030652595745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5736 %
Double Excitation Contribution (+/-): 0.2617 % / 1.1647 %
||T1||/||T2|| : 8.3130
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 | | 0.985253 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.024038 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035375 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061600 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031884 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023887
*******************************************************************************
--------------------------
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= 0.818721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2930509752 7.9743226789
2 0.7225338491 19.6611461714
3 0.7600917981 20.6831499541
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.975226834203113
@@ 7 2 -108.545743960332203
@@ 7 3 -108.508186011246977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6890 %
Double Excitation Contribution : 7.3110 %
||T1||/||T2|| : 3.5606
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 | | 0.956152 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054343 |
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055444 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173457 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107333 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6329 %
Double Excitation Contribution : 37.3671 %
||T1||/||T2|| : 1.2947
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 | | 0.675759 |
| 7 1 | 1 2 | 4 | | 0.362322 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.477993 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.294797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.158282
Printed all double excitations greater than 0.122257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.7333 %
Double Excitation Contribution : 44.2667 %
||T1||/||T2|| : 1.1221
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 | | -0.654670 |
| 7 1 | 1 2 | 4 | | 0.317441 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.397965 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.173175 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.421424 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.196634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.149309
Printed all double excitations greater than 0.133067
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= 0.760092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293303 7.981185
2 0.723727 19.693607
3 0.761428 20.719505
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= 0.761428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293298 7.981046
2 0.723700 19.692869
3 0.761398 20.718689
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.506879968302627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7287 %
Double Excitation Contribution : 7.2713 %
||T1||/||T2|| : 3.5711
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 | | 0.956359 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054138 |
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055356 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.172903 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106961 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9296 %
Double Excitation Contribution : 36.0704 %
||T1||/||T2|| : 1.3313
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 | | 0.687347 |
| 7 1 | 1 2 | 4 | | 0.358163 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.469403 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.287239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.159912
Printed all double excitations greater than 0.120117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7505 %
Double Excitation Contribution : 45.2495 %
||T1||/||T2|| : 1.1000
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 | | -0.642865 |
| 7 1 | 1 2 | 4 | | 0.326086 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.406261 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.174668 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.425631 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.194038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.147987
Printed all double excitations greater than 0.134536
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= 0.723700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293455 7.985322
2 0.724416 19.712353
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= 0.724416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293453 7.985249
2 0.724402 19.711980
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.543875847824268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7528 %
Double Excitation Contribution : 7.2472 %
||T1||/||T2|| : 3.5775
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 | | 0.956485 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054018 |
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055310 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.172571 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106721 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192616
Printed all double excitations greater than 0.053841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7218 %
Double Excitation Contribution : 35.2782 %
||T1||/||T2|| : 1.3545
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 | | 0.694421 |
| 7 1 | 1 2 | 4 | | 0.355440 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.464045 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.282562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.160900
Printed all double excitations greater than 0.118791
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295041 8.028481
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295037 8.028355
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.973241170049278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9814 %
Double Excitation Contribution : 7.0186 %
||T1||/||T2|| : 3.6398
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 | | 0.957679 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.054836 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169375 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.104460 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192854
Printed all double excitations greater than 0.052985
*******************************************************************************
--------------------------
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= 0.778766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2441737501 6.6443057268
2 0.6840868042 18.6149488634
3 0.6963925323 18.9498047583
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.024104059333695
@@ 7 2 -108.584191005141264
@@ 7 3 -108.571885277054221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5300 %
Double Excitation Contribution (+/-): 0.2698 % / 1.2002 %
||T1||/||T2|| : 8.1871
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 | | 0.985090 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035644 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032611 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063012 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7868 %
Double Excitation Contribution (+/-): 2.4025 % / 11.8106 %
||T1||/||T2|| : 2.4568
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 | | 0.889165 |
| 5 3 | 2 1 | 12 | | -0.217114 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.266080 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.147335 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.179670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.185242
Printed all double excitations greater than 0.075401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0854 %
Double Excitation Contribution (+/-): 5.6100 % / 27.3046 %
||T1||/||T2|| : 1.4276
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 | | 0.713453 |
| 5 3 | 2 1 | 12 | | -0.181377 |
| 7 1 | 1 2 | 4 | | -0.333195 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.254040 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.229844 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.409636 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.157680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.163811
Printed all double excitations greater than 0.114742
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= 0.696393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244548 6.654492
2 0.685556 18.654940
3 0.698565 19.008928
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= 0.698565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244542 6.654322
2 0.685526 18.654105
3 0.698513 19.007514
Converged root to diff. 0.000052 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.569764506824598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5377 %
Double Excitation Contribution (+/-): 0.2684 % / 1.1940 %
||T1||/||T2|| : 8.2087
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 | | 0.985119 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035606 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032492 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062773 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7246 %
Double Excitation Contribution (+/-): 1.8337 % / 9.4416 %
||T1||/||T2|| : 2.8052
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 | | 0.902839 |
| 5 3 | 2 1 | 12 | | -0.220872 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.239430 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.127570 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.150028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.188388
Printed all double excitations greater than 0.067158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.5366 %
Double Excitation Contribution (+/-): 6.7816 % / 32.6817 %
||T1||/||T2|| : 1.2385
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 | | 0.663080 |
| 5 3 | 2 1 | 12 | | -0.169823 |
| 7 1 | 1 2 | 4 | | -0.344406 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.291308 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.253080 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.446176 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.158079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.155611
Printed all double excitations greater than 0.125640
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= 0.685526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244594 6.655749
2 0.685731 18.659678
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= 0.685731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244594 6.655734
2 0.685729 18.659628
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.582549090344159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5386 %
Double Excitation Contribution (+/-): 0.2682 % / 1.1932 %
||T1||/||T2|| : 8.2115
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 | | 0.985122 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035599 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032473 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062741 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1132 %
Double Excitation Contribution (+/-): 1.7574 % / 9.1294 %
||T1||/||T2|| : 2.8610
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 | | 0.904588 |
| 5 3 | 2 1 | 12 | | -0.221361 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.235626 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.124676 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.145722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.188800
Printed all double excitations greater than 0.065990
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246250 6.700815
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246247 6.700726
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.022030652595745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5736 %
Double Excitation Contribution (+/-): 0.2617 % / 1.1647 %
||T1||/||T2|| : 8.3130
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 | | 0.985253 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.024038 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035375 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031884 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061600 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023887
*******************************************************************************
--------------------------
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= 0.983396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913542495 7.9281524247
2 0.3073058502 8.3622175585
3 0.8681488908 23.6235330178
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.976923559877292
@@ 8 2 -108.960971959237568
@@ 8 3 -108.400128918633158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9518 %
Double Excitation Contribution : 2.0482 %
||T1||/||T2|| : 6.9154
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 | | -0.695934 |
| 7 2 | 1 1 | 4 | | 0.695934 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007169 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007169 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.008879 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.008879 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013583 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010156 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013583 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010156 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012585 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007289 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.021459 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013736 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.019474 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019343 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014398 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016318 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015320 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012585 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007289 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.019474 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019343 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.021459 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013736 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014398 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015320 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016318 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009175 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009175 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022211 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007333 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022211 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009906 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006188 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007570 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012505 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009182 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012302 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012505 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005757 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013223 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006739 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006735 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006380 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013223 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006739 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023349 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007417 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006380 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023349 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006735 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009764 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007333 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022211 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022211 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009906 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006188 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007570 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009182 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012302 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012505 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012505 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006735 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005757 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013223 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006739 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006739 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006380 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013223 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007417 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023349 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006735 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006380 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023349 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009764 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012585 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010053 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014398 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008789 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016131 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007289 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009655 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008215 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019922 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010158 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006665 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007655 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015660 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007639 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020920 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005947 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007289 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010053 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012585 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015660 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008789 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009655 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008215 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020920 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010158 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006665 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007655 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005947 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007639 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014398 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019922 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.005725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2593 %
Double Excitation Contribution : 3.7407 %
||T1||/||T2|| : 5.0728
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 | | 0.690581 |
| 7 2 | 1 1 | 4 | | 0.690581 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.056272 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.072266 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.056272 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.072266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0511 %
Double Excitation Contribution : 99.9489 %
||T1||/||T2|| : 0.0226
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 | | -0.015033 |
| 6 3 | 2 1 | 8 | | 0.005350 |
| 7 2 | 1 1 | 4 | | 0.015033 |
| 7 2 | 2 1 | 5 | | -0.005350 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684100 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.004522
Printed all double excitations greater than 0.199949
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= 0.868149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292968 7.972069
2 0.309039 8.409390
3 0.873077 23.757631
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= 0.873077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292903 7.970287
2 0.308970 8.407513
3 0.872876 23.752163
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= 0.872876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292905 7.970356
2 0.308973 8.407587
3 0.872884 23.752387
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.395393618788475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9438 %
Double Excitation Contribution : 2.0562 %
||T1||/||T2|| : 6.9017
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 | | -0.695867 |
| 7 2 | 1 1 | 4 | | 0.695867 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007177 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007177 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.008906 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.008906 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013603 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010179 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013603 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010179 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012578 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007284 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.021708 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013929 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.019673 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019506 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014389 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016322 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015314 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012578 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007284 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.019673 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019506 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.021708 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013929 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014389 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015314 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016322 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009197 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009197 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022203 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007357 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022203 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009888 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006167 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007570 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012505 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009181 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012303 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012505 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005785 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013231 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006751 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006737 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006374 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013231 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006751 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023342 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007419 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006374 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023342 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006737 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009767 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007357 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022203 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022203 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009888 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006167 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007570 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009181 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012303 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012505 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012505 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006737 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005785 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013231 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006751 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006751 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006374 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013231 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007419 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023342 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006737 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006374 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023342 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009767 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012578 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.005775 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010257 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014389 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008730 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016111 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007284 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009518 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008213 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019893 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010148 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006668 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007649 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015834 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007570 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020900 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005939 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007284 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.005775 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010257 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012578 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015834 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008730 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009518 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008213 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020900 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010148 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006668 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007649 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005939 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007570 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014389 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019893 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.005736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2830 %
Double Excitation Contribution : 3.7170 %
||T1||/||T2|| : 5.0895
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 | | 0.690628 |
| 7 2 | 1 1 | 4 | | 0.690628 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.056017 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.071251 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.056017 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.071251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0505 %
Double Excitation Contribution : 99.9495 %
||T1||/||T2|| : 0.0225
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 | | -0.014936 |
| 6 3 | 2 1 | 8 | | 0.005325 |
| 7 2 | 1 1 | 4 | | 0.014936 |
| 7 2 | 2 1 | 5 | | -0.005325 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684146 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.004493
Printed all double excitations greater than 0.199950
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= 0.308973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298431 8.120723
2 0.314941 8.569972
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= 0.314941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298388 8.119559
2 0.314894 8.568705
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.953383697238692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9201 %
Double Excitation Contribution : 2.0799 %
||T1||/||T2|| : 6.8615
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 | | -0.695645 |
| 7 2 | 1 1 | 4 | | 0.695645 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007209 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007209 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009013 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009013 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013675 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010258 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013675 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010258 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012543 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007261 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022493 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014536 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020294 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020008 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014345 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016314 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015272 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012543 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007261 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020294 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020008 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022493 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014536 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014345 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015272 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016314 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009279 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009279 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022165 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007438 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022165 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009789 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006078 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007575 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012502 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009173 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012301 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012502 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005888 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013245 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006787 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006745 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006348 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013245 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006787 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023305 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007424 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006348 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023305 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006745 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009771 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007438 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022165 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022165 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009789 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006078 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007575 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009173 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012301 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012502 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012502 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006745 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005888 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013245 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006787 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006787 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006348 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013245 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007424 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023305 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006745 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006348 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023305 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009771 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012543 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006854 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010924 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014345 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008498 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016034 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007261 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009004 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008204 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019757 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010111 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006685 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007626 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016396 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007316 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020798 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005908 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007261 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006854 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010924 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012543 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016396 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008498 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009004 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008204 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020798 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010111 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006685 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007626 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005908 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007316 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014345 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019757 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.005769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3670 %
Double Excitation Contribution : 3.6330 %
||T1||/||T2|| : 5.1503
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 | | 0.690793 |
| 7 2 | 1 1 | 4 | | 0.690793 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.054987 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067778 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.054987 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038121
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298506 8.122774
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298506 8.122752
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.969772171147483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9201 %
Double Excitation Contribution : 2.0799 %
||T1||/||T2|| : 6.8615
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 | | -0.695645 |
| 7 2 | 1 1 | 4 | | 0.695645 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007209 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007209 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009013 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009013 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013675 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010258 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013675 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010258 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012543 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007261 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022493 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014536 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020294 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020008 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014345 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016314 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015272 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012543 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007261 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020294 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020008 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022493 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014536 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014345 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015272 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016314 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009279 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009279 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022165 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007438 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022165 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009789 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006078 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007575 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012502 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009173 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012301 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012502 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005888 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013245 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006787 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006745 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006348 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013245 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006787 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023305 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007424 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006348 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023305 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006745 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009771 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007438 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022165 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022165 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009789 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006078 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007575 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009173 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012301 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012502 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012502 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006745 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005888 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013245 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006787 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006787 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006348 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013245 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007424 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023305 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006745 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006348 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023305 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009771 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012543 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006854 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010924 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014345 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008498 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016034 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007261 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009004 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008204 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019757 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010111 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006685 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007626 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016396 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007316 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020798 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005908 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007261 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006854 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010924 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012543 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016396 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008498 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009004 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008204 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020798 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010111 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006685 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007626 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005908 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007316 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014345 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019757 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.005769
*******************************************************************************
--------------------------
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= 0.801433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2517079750 6.8493224178
2 0.2813425591 7.6557204706
3 0.7132890647 19.4095827925
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.016569834340871
@@ 8 2 -108.986935250279771
@@ 8 3 -108.554988744682220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4465 %
Double Excitation Contribution (+/-): 0.0877 % / 0.4658 %
||T1||/||T2|| : 13.4041
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 | | 0.699744 |
| 7 2 | 1 1 | 4 | | 0.699744 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016110 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9294 %
Double Excitation Contribution (+/-): 0.1107 % / 0.9598 %
||T1||/||T2|| : 9.6129
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 | | 0.699164 |
| 7 2 | 1 1 | 4 | | -0.699164 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.028464 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.036477 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.028464 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.036477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0902 %
Double Excitation Contribution (+/-): 0.3882 % / 98.5216 %
||T1||/||T2|| : 0.1050
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 | | 0.049879 |
| 8 1 | 1 3 | 3 | | -0.091077 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692056 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.020883
Printed all double excitations greater than 0.198907
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= 0.713289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252469 6.870031
2 0.282320 7.682312
3 0.715844 19.479117
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= 0.715844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252449 6.869479
2 0.282296 7.681661
3 0.715774 19.477192
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.552504140160039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4467 %
Double Excitation Contribution (+/-): 0.0875 % / 0.4658 %
||T1||/||T2|| : 13.4069
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 | | 0.699721 |
| 7 2 | 1 1 | 4 | | 0.699721 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016075 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9362 %
Double Excitation Contribution (+/-): 0.1105 % / 0.9534 %
||T1||/||T2|| : 9.6437
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 | | 0.699164 |
| 7 2 | 1 1 | 4 | | -0.699164 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.028348 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.036112 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.028348 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.036112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0974 %
Double Excitation Contribution (+/-): 0.3862 % / 98.5164 %
||T1||/||T2|| : 0.1053
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 | | 0.050124 |
| 8 1 | 1 3 | 3 | | -0.091347 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692028 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.020951
Printed all double excitations greater than 0.198900
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= 0.282296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255361 6.948715
2 0.286038 7.783483
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= 0.286038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255341 6.948180
2 0.286014 7.782849
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.982263363852610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4483 %
Double Excitation Contribution (+/-): 0.0865 % / 0.4652 %
||T1||/||T2|| : 13.4266
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 | | 0.699634 |
| 7 2 | 1 1 | 4 | | 0.699634 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015915 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9626 %
Double Excitation Contribution (+/-): 0.1092 % / 0.9282 %
||T1||/||T2|| : 9.7672
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 | | 0.699169 |
| 7 2 | 1 1 | 4 | | -0.699169 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.027938 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034680 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.027938 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020370
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255507 6.952689
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255506 6.952666
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.012772029323699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4485 %
Double Excitation Contribution (+/-): 0.0864 % / 0.4651 %
||T1||/||T2|| : 13.4280
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 | | 0.699629 |
| 7 2 | 1 1 | 4 | | 0.699629 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015907 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014853
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9043906664
Total MP2 energy: -109.2606253605
Total CC2 energy: -109.2697849310
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8902880 | 24.22597 | 195395.626 | 92.03 |
| ^1Ag | 2 | 1.0279896 | 27.97302 | 225617.646 | 93.73 |
| ^1Ag | 3 | 1.0296175 | 28.01732 | 225974.917 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8408675 | 22.88117 | 184549.081 | 97.89 |
| ^3Ag | 2 | 0.9576933 | 26.06016 | 210189.372 | 98.34 |
| ^3Ag | 3 | 1.0056139 | 27.36415 | 220706.739 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5069784 | 13.79558 | 111268.891 | 90.67 |
| ^1B3u | 2 | 1.0125932 | 27.55406 | 222238.509 | 92.32 |
| ^1B3u | 3 | 1.0618163 | 28.89349 | 233041.734 | 97.71 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4087577 | 11.12286 | 89711.947 | 98.10 |
| ^3B3u | 2 | 0.9881750 | 26.88961 | 216879.348 | 97.71 |
| ^3B3u | 3 | 1.0197243 | 27.74811 | 223803.620 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5069790 | 13.79560 | 111269.026 | 90.67 |
| ^1B2u | 2 | 1.0125938 | 27.55408 | 222238.659 | 92.32 |
| ^1B2u | 3 | 1.0618159 | 28.89348 | 233041.651 | 97.71 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4087578 | 11.12287 | 89711.969 | 98.10 |
| ^3B2u | 2 | 0.9881770 | 26.88966 | 216879.771 | 97.71 |
| ^3B2u | 3 | 1.0197239 | 27.74810 | 223803.516 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0474014 | 28.50124 | 229878.041 | 89.58 |
| ^1B1g | 2 | 1.0522724 | 28.63379 | 230947.097 | 90.66 |
| ^1B1g | 3 | 1.3547005 | 36.86328 | 297322.393 | 7.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0321231 | 28.08550 | 226524.829 | 97.76 |
| ^3B1g | 2 | 1.0518630 | 28.62265 | 230857.235 | 97.19 |
| ^3B1g | 3 | 1.3541040 | 36.84704 | 297191.474 | 19.91 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3432782 | 9.34107 | 75340.853 | 97.98 |
| ^1B1u | 2 | 0.5361439 | 14.58922 | 117669.982 | 97.68 |
| ^1B1u | 3 | 0.7628289 | 20.75763 | 167421.596 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2326023 | 6.32943 | 51050.309 | 99.57 |
| ^3B1u | 2 | 0.2782866 | 7.57256 | 61076.859 | 99.54 |
| ^3B1u | 3 | 0.6792064 | 18.48215 | 149068.579 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3012298 | 8.19688 | 66112.288 | 95.22 |
| ^1B2g | 2 | 0.7777624 | 21.16399 | 170699.114 | 97.57 |
| ^1B2g | 3 | 0.9729887 | 26.47637 | 213546.343 | 87.59 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2550315 | 6.93976 | 55972.945 | 98.77 |
| ^3B2g | 2 | 0.7254244 | 19.73980 | 159212.250 | 99.42 |
| ^3B2g | 3 | 0.9428187 | 25.65540 | 206924.780 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3012298 | 8.19688 | 66112.288 | 95.22 |
| ^1B3g | 2 | 0.7777624 | 21.16399 | 170699.114 | 97.57 |
| ^1B3g | 3 | 0.9729887 | 26.47637 | 213546.343 | 87.59 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2550315 | 6.93976 | 55972.945 | 98.77 |
| ^3B3g | 2 | 0.7254244 | 19.73980 | 159212.250 | 99.42 |
| ^3B3g | 3 | 0.9428187 | 25.65540 | 206924.780 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3198999 | 8.70492 | 70209.903 | 98.41 |
| ^1Au | 2 | 0.3432777 | 9.34106 | 75340.756 | 97.98 |
| ^1Au | 3 | 1.1918368 | 32.43153 | 261577.937 | 93.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2782865 | 7.57256 | 61076.825 | 99.54 |
| ^3Au | 2 | 0.3159255 | 8.59677 | 69337.623 | 99.38 |
| ^3Au | 3 | 1.1802020 | 32.11493 | 259024.401 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3794969454
2 ^1Ag -108.2417952855
3 ^1Ag -108.2401674417
1 ^3Ag -108.4289174382
2 ^3Ag -108.3120916769
3 ^3Ag -108.2641710260
1 ^1B3u -108.7628065537
2 ^1B3u -108.2571917674
3 ^1B3u -108.2079686518
1 ^3B3u -108.8610272201
2 ^3B3u -108.2816099029
3 ^3B3u -108.2500605980
1 ^1B2u -108.7628059404
2 ^1B2u -108.2571910846
3 ^1B2u -108.2079690327
1 ^3B2u -108.8610271210
2 ^3B2u -108.2816079770
3 ^3B2u -108.2500610709
1 ^1B1g -108.2223834983
2 ^1B1g -108.2175125213
3 ^1B1g -107.9150844178
1 ^3B1g -108.2376618571
2 ^3B1g -108.2179219638
3 ^3B1g -107.9156809306
1 ^1B1u -108.9265067443
2 ^1B1u -108.7336410408
3 ^1B1u -108.5069560045
1 ^3B1u -109.0371826059
2 ^3B1u -108.9914982846
3 ^3B1u -108.5905785022
1 ^1B2g -108.9685551781
2 ^1B2g -108.4920225310
3 ^1B2g -108.2967961918
1 ^3B2g -109.0147534284
2 ^3B2g -108.5443605383
3 ^3B2g -108.3269662505
1 ^1B3g -108.9685551781
2 ^1B3g -108.4920225310
3 ^1B3g -108.2967961918
1 ^3B3g -109.0147534284
2 ^3B3g -108.5443605383
3 ^3B3g -108.3269662505
1 ^1Au -108.9498850729
2 ^1Au -108.9265071848
3 ^1Au -108.0779481422
1 ^3Au -108.9914984372
2 ^3Au -108.9538594718
3 ^3Au -108.0895829108
Total SCF energy: -108.9043906664
Total RSTAR energy: -109.2697849310
Total CCSD energy: -109.2506384297
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5788521 | 15.75137 | 127043.357 | 0.68 |
| ^1Ag | 2 | 0.6479176 | 17.63074 | 142201.481 | 0.00 |
| ^1Ag | 3 | 0.7099888 | 19.31978 | 155824.519 | 0.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7794673 | 21.21039 | 171073.304 | 15.91 |
| ^3Ag | 2 | 0.8343718 | 22.70441 | 183123.440 | 96.24 |
| ^3Ag | 3 | 0.9580121 | 26.06884 | 210259.356 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4796702 | 13.05249 | 105275.433 | 76.03 |
| ^1B3u | 2 | 0.6913949 | 18.81381 | 151743.631 | 0.07 |
| ^1B3u | 3 | 0.6919972 | 18.83020 | 151875.834 | 15.97 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4004341 | 10.89637 | 87885.137 | 97.34 |
| ^3B3u | 2 | 0.6050739 | 16.46490 | 132798.361 | 1.82 |
| ^3B3u | 3 | 0.6707949 | 18.25326 | 147222.465 | 5.67 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4796702 | 13.05249 | 105275.434 | 76.03 |
| ^1B2u | 2 | 0.6919975 | 18.83021 | 151875.899 | 15.97 |
| ^1B2u | 3 | 0.7476994 | 20.34594 | 164101.045 | 2.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4004341 | 10.89637 | 87885.136 | 97.34 |
| ^3B2u | 2 | 0.6050739 | 16.46490 | 132798.361 | 1.82 |
| ^3B2u | 3 | 0.6707949 | 18.25326 | 147222.465 | 5.67 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6479177 | 17.63074 | 142201.488 | 0.00 |
| ^1B1g | 2 | 0.7099889 | 19.31978 | 155824.559 | 0.26 |
| ^1B1g | 3 | 0.7288450 | 19.83288 | 159962.987 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5786996 | 15.74722 | 127009.870 | 0.21 |
| ^3B1g | 2 | 0.6376431 | 17.35115 | 139946.485 | 0.78 |
| ^3B1g | 3 | 0.6832184 | 18.59132 | 149949.097 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3234263 | 8.80088 | 70983.864 | 96.55 |
| ^1B1u | 2 | 0.5374375 | 14.62442 | 117953.895 | 96.98 |
| ^1B1u | 3 | 0.7701070 | 20.95568 | 169018.946 | 93.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2042026 | 5.55664 | 44817.296 | 99.51 |
| ^3B1u | 2 | 0.2587448 | 7.04080 | 56787.909 | 99.46 |
| ^3B1u | 3 | 0.6701119 | 18.23467 | 147072.564 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2980463 | 8.11025 | 65413.599 | 94.15 |
| ^1B2g | 2 | 0.7492284 | 20.38754 | 164436.623 | 89.98 |
| ^1B2g | 3 | 0.8187208 | 22.27853 | 179688.434 | 44.94 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2485527 | 6.76346 | 54551.018 | 98.76 |
| ^3B2g | 2 | 0.7015869 | 19.09115 | 153980.518 | 98.44 |
| ^3B2g | 3 | 0.7787658 | 21.19129 | 170919.331 | 28.42 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2980463 | 8.11025 | 65413.599 | 94.15 |
| ^1B3g | 2 | 0.7492284 | 20.38754 | 164436.623 | 89.98 |
| ^1B3g | 3 | 0.8187208 | 22.27853 | 179688.434 | 44.94 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2485527 | 6.76346 | 54551.018 | 98.76 |
| ^3B3g | 2 | 0.7015869 | 19.09115 | 153980.518 | 98.44 |
| ^3B3g | 3 | 0.7787658 | 21.19129 | 170919.331 | 28.42 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3052779 | 8.30703 | 67000.755 | 97.83 |
| ^1Au | 2 | 0.3234265 | 8.80088 | 70983.910 | 96.55 |
| ^1Au | 3 | 0.9833956 | 26.75956 | 215830.395 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2587453 | 7.04082 | 56788.030 | 99.46 |
| ^3Au | 2 | 0.2935645 | 7.98830 | 64429.949 | 99.07 |
| ^3Au | 3 | 0.8014330 | 21.80810 | 175894.217 | 1.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6717862963
2 ^1Ag -108.6027208050
3 ^1Ag -108.5406496733
1 ^3Ag -108.4711710978
2 ^3Ag -108.4162666350
3 ^3Ag -108.2926263055
1 ^1B3u -108.7709682581
2 ^1B3u -108.5592435683
3 ^1B3u -108.5586412056
1 ^3B3u -108.8502042802
2 ^3B3u -108.6455645710
3 ^3B3u -108.5798435161
1 ^1B2u -108.7709682558
2 ^1B2u -108.5586409093
3 ^1B2u -108.5029390454
1 ^3B2u -108.8502042833
2 ^3B2u -108.6455645710
3 ^3B2u -108.5798435165
1 ^1B1g -108.6027207732
2 ^1B1g -108.5406494936
3 ^1B1g -108.5217934278
1 ^3B1g -108.6719388781
2 ^3B1g -108.6129953197
3 ^3B1g -108.5674200680
1 ^1B1u -108.9272121438
2 ^1B1u -108.7132009363
3 ^1B1u -108.4805314420
1 ^3B1u -109.0464358016
2 ^3B1u -108.9918936760
3 ^3B1u -108.5805265165
1 ^1B2g -108.9525921396
2 ^1B2g -108.5014100402
3 ^1B2g -108.4319176750
1 ^3B2g -109.0020857014
2 ^3B2g -108.5490515590
3 ^3B2g -108.4718726509
1 ^1B3g -108.9525921396
2 ^1B3g -108.5014100402
3 ^1B3g -108.4319176750
1 ^3B3g -109.0020857014
2 ^3B3g -108.5490515590
3 ^3B3g -108.4718726509
1 ^1Au -108.9453605229
2 ^1Au -108.9272119338
3 ^1Au -108.2672427852
1 ^3Au -108.9918931262
2 ^3Au -108.9570739797
3 ^3Au -108.4492054022
Total SCF energy: -108.9043906664
Total RSTAR energy: -109.2506384297
Total CC3 energy: -109.2682778094
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5135176 | 13.97352 | 112704.086 | 0.48 |
| ^1Ag | 2 | 0.5889351 | 16.02574 | 129256.303 | 0.00 |
| ^1Ag | 3 | 0.6151717 | 16.73967 | 135014.588 | 0.28 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6962178 | 18.94505 | 152802.151 | 4.82 |
| ^3Ag | 2 | 0.8259747 | 22.47592 | 181280.497 | 93.14 |
| ^3Ag | 3 | 0.9477391 | 25.78929 | 208004.688 | 92.23 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4603664 | 12.52721 | 101038.739 | 60.09 |
| ^1B3u | 2 | 0.6078441 | 16.54028 | 133406.348 | 0.05 |
| ^1B3u | 3 | 0.6123518 | 16.66294 | 134395.686 | 30.46 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3973171 | 10.81155 | 87201.032 | 95.77 |
| ^3B3u | 2 | 0.5213769 | 14.18739 | 114429.005 | 1.81 |
| ^3B3u | 3 | 0.5745907 | 15.63541 | 126108.090 | 13.22 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4603664 | 12.52721 | 101038.740 | 60.09 |
| ^1B2u | 2 | 0.6078439 | 16.54027 | 133406.314 | 0.05 |
| ^1B2u | 3 | 0.6123448 | 16.66275 | 134394.139 | 30.46 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3973171 | 10.81155 | 87201.032 | 95.77 |
| ^3B2u | 2 | 0.5213769 | 14.18739 | 114429.005 | 1.81 |
| ^3B2u | 3 | 0.5745907 | 15.63541 | 126108.090 | 13.22 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5889354 | 16.02575 | 129256.380 | 0.00 |
| ^1B1g | 2 | 0.6151704 | 16.73964 | 135014.296 | 0.15 |
| ^1B1g | 3 | 0.6579517 | 17.90378 | 144403.710 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5165307 | 14.05552 | 113365.387 | 0.17 |
| ^3B1g | 2 | 0.5665071 | 15.41544 | 124333.927 | 0.42 |
| ^3B1g | 3 | 0.5919018 | 16.10647 | 129907.418 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3148935 | 8.56869 | 69111.137 | 96.37 |
| ^1B1u | 2 | 0.4959327 | 13.49501 | 108844.636 | 96.89 |
| ^1B1u | 3 | 0.7572688 | 20.60633 | 166201.300 | 90.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2045221 | 5.56533 | 44887.407 | 99.48 |
| ^3B1u | 2 | 0.2555067 | 6.95269 | 56077.243 | 99.45 |
| ^3B1u | 3 | 0.6606510 | 17.97723 | 144996.138 | 94.58 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2950366 | 8.02836 | 64753.057 | 92.98 |
| ^1B2g | 2 | 0.7244020 | 19.71198 | 158987.852 | 64.72 |
| ^1B2g | 3 | 0.7613978 | 20.71869 | 167107.509 | 54.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2462472 | 6.70073 | 54045.003 | 98.57 |
| ^3B2g | 2 | 0.6857287 | 18.65963 | 150500.056 | 89.11 |
| ^3B2g | 3 | 0.6985133 | 19.00751 | 153305.948 | 60.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2950366 | 8.02836 | 64753.057 | 92.98 |
| ^1B3g | 2 | 0.7244020 | 19.71198 | 158987.852 | 64.72 |
| ^1B3g | 3 | 0.7613978 | 20.71869 | 167107.509 | 54.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2462472 | 6.70073 | 54045.003 | 98.57 |
| ^3B3g | 2 | 0.6857287 | 18.65963 | 150500.056 | 89.11 |
| ^3B3g | 3 | 0.6985133 | 19.00751 | 153305.948 | 60.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2985056 | 8.12275 | 65514.414 | 97.92 |
| ^1Au | 2 | 0.3148941 | 8.56870 | 69111.269 | 96.37 |
| ^1Au | 3 | 0.8728842 | 23.75239 | 191575.934 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2555058 | 6.95267 | 56077.036 | 99.45 |
| ^3Au | 2 | 0.2860144 | 7.78285 | 62772.914 | 98.96 |
| ^3Au | 3 | 0.7157737 | 19.47719 | 157094.161 | 1.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7547602041
2 ^1Ag -108.6793427538
3 ^1Ag -108.6531060758
1 ^3Ag -108.5720599734
2 ^3Ag -108.4423030836
3 ^3Ag -108.3205387065
1 ^1B3u -108.8079114382
2 ^1B3u -108.6604337569
3 ^1B3u -108.6559260012
1 ^3B3u -108.8709606674
2 ^3B3u -108.7469008955
3 ^3B3u -108.6936870687
1 ^1B2u -108.8079114330
2 ^1B2u -108.6604339116
3 ^1B2u -108.6559330483
1 ^3B2u -108.8709606674
2 ^3B2u -108.7469008954
3 ^3B2u -108.6936870687
1 ^1B1g -108.6793424013
2 ^1B1g -108.6531074067
3 ^1B1g -108.6103260908
1 ^3B1g -108.7517470947
2 ^3B1g -108.7017707483
3 ^3B1g -108.6763760551
1 ^1B1u -108.9533842963
2 ^1B1u -108.7723451508
3 ^1B1u -108.5110089599
1 ^3B1u -109.0637557303
2 ^3B1u -109.0127710860
3 ^3B1u -108.6076267886
1 ^1B2g -108.9732411700
2 ^1B2g -108.5438758478
3 ^1B2g -108.5068799683
1 ^3B2g -109.0220306526
2 ^3B2g -108.5825490903
3 ^3B2g -108.5697645068
1 ^1B3g -108.9732411700
2 ^1B3g -108.5438758478
3 ^1B3g -108.5068799683
1 ^3B3g -109.0220306526
2 ^3B3g -108.5825490903
3 ^3B3g -108.5697645068
1 ^1Au -108.9697721711
2 ^1Au -108.9533836972
3 ^1Au -108.3953936188
1 ^3Au -109.0127720293
2 ^3Au -108.9822633639
3 ^3Au -108.5525041402
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1781.100 360.487
Date and time (Linux) : Wed Oct 9 08:32:02 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 29 minutes 41 seconds
Total wall time used in DALTON: 6 minutes 1 second
Date and time (Linux) : Wed Oct 9 08:32:02 2019
Host name : nazare014.cluster
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