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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:13:01 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.50000000 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 1.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
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: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.645670 0.000000 1.000000 0.000000
IC 17.645670 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28640.40 MHz ( 0.955341 cm-1)
@ Nuclear repulsion energy : 16.333333333333 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: 0.05 seconds
Total wall time used in HERMIT: 0.02 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
-15.670204 -1.181936 -0.539785
Huckel EHT eigenvalues for symmetry : 2
-0.579397
Huckel EHT eigenvalues for symmetry : 3
-0.579397
Huckel EHT eigenvalues for symmetry : 5
-15.671289 -0.868177 -0.346210
Huckel EHT eigenvalues for symmetry : 6
-0.438003
Huckel EHT eigenvalues for symmetry : 7
-0.438003
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:13:01 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.506082324 1.44D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013930
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.603854998 1.81D-01 -9.78D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012261
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.606845231 5.50D-02 -2.99D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013053
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.607169717 1.05D-02 -3.24D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012555
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.607181466 2.00D-03 -1.17D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012622
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.607181943 2.66D-04 -4.77D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012604
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.607181951 2.62D-05 -7.81D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012605
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.607181951 1.75D-06 -7.48D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012604
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.607181951 2.05D-07 -2.84D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.607181951329 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 -15.79681396 -1.19743025 -0.55554417 0.84361365 1.00996885
1.91419948 2.03767705 3.67178699
2 B3u -0.46401306 0.91295753 1.72262526
3 B2u -0.46401306 0.91295753 1.72262526
4 B1g 1.91419948
5 B1u -15.79618781 -0.90480135 0.23693552 0.85349455 1.29087197
2.07126619 3.01361492 4.04185965
6 B2g -0.00973828 0.99797070 2.45084444
7 B3g -0.00973828 0.99797070 2.45084444
8 Au 2.07126619
E(LUMO) : -0.00973828 au (symmetry 6)
- E(HOMO) : -0.46401306 au (symmetry 2)
------------------------------------------
gap : 0.45427479 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.607181951329
@ Nuclear repulsion: 16.333333333333
@ Electronic energy: -124.940515284662
@ Final gradient norm: 0.000000204612
Date and time (Linux) : Wed Oct 9 09:13:01 2019
Host name : nazare077.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 0.7070 0.0030 0.0017 -0.3948 0.1222 0.0000 0.1261
2 N :s 0.0001 0.6769 0.2024 -1.6985 0.4543 0.0000 0.6503
3 N :s 0.0015 -0.0840 0.0916 2.2054 -0.4339 -0.0000 -0.5257
4 N :pz -0.0014 -0.1431 0.6607 -0.2717 -0.9352 -0.0000 -0.5144
5 N :pz 0.0010 0.0266 -0.0331 0.3487 1.1522 0.0000 0.4832
6 N :dxx -0.0005 -0.0036 0.0026 -0.1026 -0.0097 -0.3492 0.1789
7 N :dyy -0.0005 -0.0036 0.0026 -0.1026 -0.0097 0.3492 0.1789
8 N :dzz -0.0005 0.0133 -0.0223 -0.1468 0.1524 0.0000 -0.3520
Orbital 8
1 N :s 0.1905
2 N :s 2.0856
3 N :s -0.2379
4 N :pz 0.0290
5 N :pz -0.0620
6 N :dxx -0.5715
7 N :dyy -0.5715
8 N :dzz -0.4565
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6039 -1.0632 0.0395
2 N :px 0.0541 1.1221 0.0550
3 N :dxz -0.0292 0.0169 0.6599
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6039 -1.0632 0.0395
2 N :py 0.0541 1.1221 0.0550
3 N :dyz -0.0292 0.0169 0.6599
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6983
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0111 -0.0013 -0.1123 0.5795 -0.0000 0.2889
2 N :s -0.0001 0.7547 -0.3539 -0.5422 2.2442 0.0000 0.8351
3 N :s 0.0000 -0.0113 -0.4115 0.2213 -4.2651 0.0000 -2.4801
4 N :pz -0.0011 0.1762 0.6781 -0.9399 -0.3522 0.0000 0.1218
5 N :pz 0.0015 -0.0275 0.4847 1.5156 1.6890 -0.0000 1.2170
6 N :dxx -0.0004 -0.0003 -0.0045 -0.0281 0.1081 -0.3581 0.3571
7 N :dyy -0.0004 -0.0003 -0.0045 -0.0281 0.1081 0.3581 0.3571
8 N :dzz -0.0003 -0.0054 0.0126 -0.0819 0.1321 -0.0000 -0.5050
Orbital 8
1 N :s 0.1243
2 N :s 1.8953
3 N :s 0.7075
4 N :pz 0.1437
5 N :pz -0.4606
6 N :dxx -0.5746
7 N :dyy -0.5746
8 N :dzz -0.6463
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6638 -1.0436 0.0951
2 N :px 0.1483 1.4213 -0.2965
3 N :dxz 0.0096 0.0279 0.7886
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6638 -1.0436 0.0951
2 N :py 0.1483 1.4213 -0.2965
3 N :dyz 0.0096 0.0279 0.7886
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7162
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:13:01 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7968
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7962
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.1393325986344252
Iter. 1: Coupled cluster CC2 energy : -109.1370249768920786
Iter. 2: Coupled cluster CC2 energy : -109.1681427435420488
Iter. 3: Coupled cluster CC2 energy : -109.1770283594574948
Iter. 4: Coupled cluster CC2 energy : -109.1773272006549576
Iter. 5: Coupled cluster CC2 energy : -109.1774282376567555
Iter. 6: Coupled cluster CC2 energy : -109.1774200131809209
Iter. 7: Coupled cluster CC2 energy : -109.1774212390335634
Iter. 8: Coupled cluster CC2 energy : -109.1774221375695646
Iter. 9: Coupled cluster CC2 energy : -109.1774219281010403
Iter. 10: Coupled cluster CC2 energy : -109.1774219796271836
Iter. 11: Coupled cluster CC2 energy : -109.1774219564027533
Iter. 12: Coupled cluster CC2 energy : -109.1774219550326990
CC2 energy converged to within 0.10D-07 is -109.177421955033
Final 2-norm of the CC vector function: 2.73038929D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6071819513
Total MP2 energy: -109.1393325986
Total CC2 energy: -109.1774219550
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.531
Start vector guessed from diagonal
... selected element no.962
Start vector guessed from diagonal
... selected element no.573
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6464185595 17.5899437823
2 0.7968651046 21.6838025237
3 0.8326053125 22.6563430538
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.531003395558599
@@ 1 2 -108.380556850470740
@@ 1 3 -108.344816642529679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5903 %
Double Excitation Contribution : 15.4097 %
||T1||/||T2|| : 2.3429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.911520 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.080419 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.115967 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.116246 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.190966 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.116250 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.190976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.183946
Printed all double excitations greater than 0.078510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5016 %
Double Excitation Contribution : 66.4984 %
||T1||/||T2|| : 0.7098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.386390 |
| 3 3 | 1 1 | 13 | | 0.386371 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.354866 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.612414 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.354850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.115761
Printed all double excitations greater than 0.163093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4744 %
Double Excitation Contribution : 64.5256 %
||T1||/||T2|| : 0.7415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.417546 |
| 3 3 | 1 1 | 13 | | -0.417532 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.549995 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.549977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.119121
Printed all double excitations greater than 0.160656
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.573
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5885995742 16.0166091605
2 0.8372489228 22.7827021168
3 0.8409481635 22.8833635768
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.588822380791385
@@ 1 2 -108.340173032264602
@@ 1 3 -108.336473791562639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5173 %
Double Excitation Contribution (+/-): 1.4727 % / 3.0100 %
||T1||/||T2|| : 4.6161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.967713 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.058614 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.068135 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.086650 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.058614 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.068135 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.086650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6230 %
Double Excitation Contribution (+/-): 36.3911 % / 0.9860 %
||T1||/||T2|| : 1.2944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.539790 |
| 3 3 | 1 1 | 13 | | -0.539790 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.594682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.158269
Printed all double excitations greater than 0.122274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4784 %
Double Excitation Contribution (+/-): 0.6358 % / 44.8859 %
||T1||/||T2|| : 1.0940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.517873 |
| 3 3 | 1 1 | 13 | | 0.517873 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.658094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.147619
Printed all double excitations greater than 0.134939
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.446
Start vector guessed from diagonal
... selected element no.743
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4705273631 12.8037008584
2 0.9239206935 25.1411609710
3 0.9988250996 27.1794135440
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.706894591939971
@@ 2 2 -108.253501261508532
@@ 2 3 -108.178596855423962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4899 %
Double Excitation Contribution : 20.5101 %
||T1||/||T2|| : 1.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.880442 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.121271 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.126391 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.258422 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212880 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.162220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.178314
Printed all double excitations greater than 0.090576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4421 %
Double Excitation Contribution : 32.5579 %
||T1||/||T2|| : 1.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.757979 |
| 6 5 | 1 1 | 11 | | 0.308071 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.365942 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.341218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.164246
Printed all double excitations greater than 0.114119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3238 %
Double Excitation Contribution : 95.6762 %
||T1||/||T2|| : 0.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.201984 |
| 1 2 | 2 1 | 6 | | 0.047252 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.393719 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.317444 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.826501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.041587
Printed all double excitations greater than 0.195628
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3990490918 10.8586781543
2 0.8918601658 24.2687496327
3 0.9926405824 27.0111242694
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.778372863281803
@@ 2 2 -108.285561789250551
@@ 2 3 -108.184781372656190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5862 %
Double Excitation Contribution (+/-): 1.1116 % / 3.3022 %
||T1||/||T2|| : 4.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.971099 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.061552 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.059679 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.075985 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.074868 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.095898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9535 %
Double Excitation Contribution (+/-): 4.8794 % / 14.1671 %
||T1||/||T2|| : 2.0616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.850187 |
| 6 5 | 1 1 | 11 | | -0.242684 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.284127 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.206720 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.204380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.179948
Printed all double excitations greater than 0.087285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5749 %
Double Excitation Contribution (+/-): 1.0513 % / 11.3738 %
||T1||/||T2|| : 2.6549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.928341 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.187446 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.084159 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.229118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.187163
Printed all double excitations greater than 0.070498
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.446
Start vector guessed from diagonal
... selected element no.743
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4705275743 12.8037066061
2 0.9239208033 25.1411639586
3 0.9988250402 27.1794119286
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.706894380716591
@@ 3 2 -108.253501151717330
@@ 3 3 -108.178596914788969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4899 %
Double Excitation Contribution : 20.5101 %
||T1||/||T2|| : 1.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.880442 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.162223 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.126391 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212880 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.121269 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.258422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.178314
Printed all double excitations greater than 0.090576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4422 %
Double Excitation Contribution : 32.5578 %
||T1||/||T2|| : 1.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.757980 |
| 7 5 | 1 1 | 11 | | -0.308072 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.341218 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.365942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.164246
Printed all double excitations greater than 0.114119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3258 %
Double Excitation Contribution : 95.6742 %
||T1||/||T2|| : 0.2126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.202033 |
| 1 3 | 2 1 | 7 | | -0.047253 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.317424 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.393638 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.826527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.041597
Printed all double excitations greater than 0.195626
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.743
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3990497106 10.8586949927
2 0.8918608710 24.2687688214
3 0.9926401846 27.0111134458
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.778372244479542
@@ 3 2 -108.285561084075511
@@ 3 3 -108.184781770416890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5862 %
Double Excitation Contribution (+/-): 1.1116 % / 3.3022 %
||T1||/||T2|| : 4.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.971099 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.059681 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.095898 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.061549 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.075985 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.074869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9537 %
Double Excitation Contribution (+/-): 4.8770 % / 14.1693 %
||T1||/||T2|| : 2.0616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.850186 |
| 7 5 | 1 1 | 11 | | -0.242693 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.204432 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.284124 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.206663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.179949
Printed all double excitations greater than 0.087284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5744 %
Double Excitation Contribution (+/-): 1.0466 % / 11.3790 %
||T1||/||T2|| : 2.6548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.928339 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.084543 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.187442 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.229128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.187162
Printed all double excitations greater than 0.070500
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.600
Start vector guessed from diagonal
... selected element no.669
Start vector guessed from diagonal
... selected element no.603
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8326044456 22.6563194633
2 0.8398201292 22.8526682039
3 0.9085493023 24.7228841379
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.344817509465258
@@ 4 2 -108.337601825795318
@@ 4 3 -108.268872652759086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0560 %
Double Excitation Contribution : 77.9440 %
||T1||/||T2|| : 0.5320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.329229 |
| 3 2 | 1 1 | 3 | | 0.329237 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.403847 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.463488 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.463480 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.403839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.093928
Printed all double excitations greater than 0.176572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2160 %
Double Excitation Contribution : 78.7840 %
||T1||/||T2|| : 0.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.322901 |
| 3 2 | 1 1 | 3 | | -0.322897 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.437681 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.437680 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.437687 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.437687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.092122
Printed all double excitations greater than 0.177521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.534338 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.471082 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.463628 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.526890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8388488231 22.8262376191
2 0.8409478145 22.8833540801
3 0.9085483544 24.7228583445
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.338573131946731
@@ 4 2 -108.336474140563269
@@ 4 3 -108.268873600649215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.7028 %
Double Excitation Contribution (+/-): 0.6112 % / 47.6860 %
||T1||/||T2|| : 1.0347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.504093 |
| 3 2 | 1 1 | 3 | | -0.504147 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.287045 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.386524 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.386488 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.287015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.143809
Printed all double excitations greater than 0.138992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4786 %
Double Excitation Contribution (+/-): 0.6359 % / 44.8854 %
||T1||/||T2|| : 1.0940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.517885 |
| 3 2 | 1 1 | 3 | | 0.517865 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.302789 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.355290 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.355305 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.302801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.147619
Printed all double excitations greater than 0.134939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
||T1||/||T2|| : 0.0019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.000661 |
| 2 3 | 2 1 | 6 | | -0.001174 |
| 3 2 | 1 1 | 3 | | 0.000664 |
| 3 2 | 2 1 | 4 | | 0.001178 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.564001 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.429662 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.427153 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.561098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000382
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2809094526 7.6439350433
2 0.3652341013 9.9385254558
3 0.5567638003 15.1503136828
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.896512502420109
@@ 5 2 -108.812187853778298
@@ 5 3 -108.620658154781665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3737 %
Double Excitation Contribution : 2.6263 %
||T1||/||T2|| : 6.0890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.695365 |
| 7 3 | 1 1 | 16 | | -0.695365 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.037572 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045573 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | -0.032473 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.032473 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045573 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.037572 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047534 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.047534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197356
Printed all double excitations greater than 0.032412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3450 %
Double Excitation Contribution : 3.6550 %
||T1||/||T2|| : 5.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.650932 |
| 6 2 | 1 1 | 13 | | -0.513567 |
| 7 3 | 1 1 | 16 | | -0.513567 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.064692 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.066989 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.066989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2842 %
Double Excitation Contribution : 6.7158 %
||T1||/||T2|| : 3.7270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.233214 |
| 5 1 | 1 2 | 7 | | 0.811806 |
| 6 2 | 1 1 | 13 | | 0.310886 |
| 7 3 | 1 1 | 16 | | 0.310886 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.116759 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.114552 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.114552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193168
Printed all double excitations greater than 0.051830
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1532468713 4.1700594937
2 0.2043632835 5.5610078250
3 0.3744101261 10.1882177942
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.024175083742279
@@ 5 2 -108.973058671560651
@@ 5 3 -108.803011828902555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.2052 % / 0.3682 %
||T1||/||T2|| : 13.1683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.696576 |
| 7 3 | 1 1 | 16 | | 0.696576 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.017292 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.015412 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.017020 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.015412 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.017292 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.017020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3984 %
Double Excitation Contribution (+/-): 0.1536 % / 0.4481 %
||T1||/||T2|| : 12.8534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700922 |
| 7 3 | 1 1 | 16 | | 0.700922 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.017775 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.019102 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.019102 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.017775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6292 %
Double Excitation Contribution (+/-): 0.4591 % / 0.9117 %
||T1||/||T2|| : 8.4823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.979913 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045025 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045025 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037124 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023416
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2436145043 6.6290878751
2 0.4588574002 12.4861450157
3 0.7142260198 19.4350786382
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.933807450750351
@@ 6 2 -108.718564554784663
@@ 6 3 -108.463195935207779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1644 %
Double Excitation Contribution : 5.8356 %
||T1||/||T2|| : 4.0170
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 | | 0.963458 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.091516 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129332 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.050741 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5563 %
Double Excitation Contribution : 2.4437 %
||T1||/||T2|| : 6.3184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.979089 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.035572 |
| 7 2 3 1 | 2 2 1 2 | 17 4 | 86 | 0.032271 |
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.043037 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.039498 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.036836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2718 %
Double Excitation Contribution : 18.7282 %
||T1||/||T2|| : 2.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.867091 |
| 6 1 | 1 2 | 4 | | -0.184834 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.104646 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.300151 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.206613 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.096709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.180302
Printed all double excitations greater than 0.086552
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2052926948 5.5862983929
2 0.4094003727 11.1403508380
3 0.6925487700 18.8452106648
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.972129260261156
@@ 6 2 -108.768021582305565
@@ 6 3 -108.484873185025307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.5032 % / 1.0832 %
||T1||/||T2|| : 7.8762
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 | | 0.982395 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.033954 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031889 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041269 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028939 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052728 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3127 %
Double Excitation Contribution (+/-): 0.1575 % / 0.5298 %
||T1||/||T2|| : 12.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.982467 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017741 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.018174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4971 %
Double Excitation Contribution (+/-): 0.6177 % / 2.8852 %
||T1||/||T2|| : 5.2486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.953345 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.058584 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.054824 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.106250 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.054517 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037432
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2436145043 6.6290878751
2 0.4588574002 12.4861450157
3 0.7142260198 19.4350786382
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.933807450750351
@@ 7 2 -108.718564554784649
@@ 7 3 -108.463195935207779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1644 %
Double Excitation Contribution : 5.8356 %
||T1||/||T2|| : 4.0170
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 | | 0.963458 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.091516 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107678 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.050741 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5563 %
Double Excitation Contribution : 2.4437 %
||T1||/||T2|| : 6.3184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.979089 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.035572 |
| 7 3 3 1 | 3 2 1 2 | 18 4 | 87 | 0.032271 |
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.036836 |
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.043037 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.039498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2718 %
Double Excitation Contribution : 18.7282 %
||T1||/||T2|| : 2.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.867091 |
| 7 1 | 1 2 | 4 | | -0.184834 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.104646 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.206613 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.300151 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.096709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.180302
Printed all double excitations greater than 0.086552
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2052926948 5.5862983929
2 0.4094003727 11.1403508380
3 0.6925487700 18.8452106648
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.972129260261156
@@ 7 2 -108.768021582305565
@@ 7 3 -108.484873185025307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4136 %
Double Excitation Contribution (+/-): 0.5032 % / 1.0832 %
||T1||/||T2|| : 7.8762
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 | | 0.982395 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.033954 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031889 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041426 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052728 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028939 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3127 %
Double Excitation Contribution (+/-): 0.1575 % / 0.5298 %
||T1||/||T2|| : 12.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.982467 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.018174 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4971 %
Double Excitation Contribution (+/-): 0.6177 % / 2.8852 %
||T1||/||T2|| : 5.2486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.953345 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.058584 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.054517 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.106250 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.054824 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037432
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2501220340 6.8061667671
2 0.2809093878 7.6439332797
3 1.1183482926 30.4318050713
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.927299921012477
@@ 8 2 -108.896512567230317
@@ 8 3 -108.059073662401659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9535 %
Double Excitation Contribution : 2.0465 %
||T1||/||T2|| : 6.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.696917 |
| 7 2 | 1 1 | 3 | | -0.696916 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.038922 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.037319 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.037319 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.038922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3736 %
Double Excitation Contribution : 2.6264 %
||T1||/||T2|| : 6.0890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.695365 |
| 7 2 | 1 1 | 3 | | 0.695364 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.036256 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.041794 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.041794 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.036256 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.047534 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.047534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197356
Printed all double excitations greater than 0.032412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0299 %
Double Excitation Contribution : 11.9701 %
||T1||/||T2|| : 2.7119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.660258 |
| 7 2 | 2 1 | 4 | | 0.660227 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.120467 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.140175 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.140168 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.120473 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.073128 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.073130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.187649
Printed all double excitations greater than 0.069196
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2043548797 5.5607791480
2 0.2445010713 6.6532125918
3 1.1127152331 30.2785217234
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.973067075283268
@@ 8 2 -108.932920883698841
@@ 8 3 -108.064706721961926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3980 %
Double Excitation Contribution (+/-): 0.1537 % / 0.4483 %
||T1||/||T2|| : 12.8497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700921 |
| 7 2 | 1 1 | 3 | | 0.700921 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.017079 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.019814 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.019814 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.017079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1877 %
Double Excitation Contribution (+/-): 0.1829 % / 0.6294 %
||T1||/||T2|| : 11.0500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701210 |
| 7 2 | 1 1 | 3 | | -0.701210 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022331 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.022331 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023486 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7952 %
Double Excitation Contribution (+/-): 0.6359 % / 2.5689 %
||T1||/||T2|| : 5.4957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.691232 |
| 7 2 | 2 1 | 4 | | 0.691232 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.054918 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.065072 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.065072 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.054918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035804
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.1774219550326990
Iter. 1: Coupled cluster CCSD energy : -108.9229533253399040
Iter. 2: Coupled cluster CCSD energy : -109.0231722980043259
Iter. 3: Coupled cluster CCSD energy : -109.0302887675092904
Iter. 4: Coupled cluster CCSD energy : -109.0404389401045933
Iter. 5: Coupled cluster CCSD energy : -109.0435122815611351
Iter. 6: Coupled cluster CCSD energy : -109.0443816220988111
Iter. 7: Coupled cluster CCSD energy : -109.0446671521990680
Iter. 8: Coupled cluster CCSD energy : -109.0447204390361975
Iter. 9: Coupled cluster CCSD energy : -109.0447086097976097
Iter. 10: Coupled cluster CCSD energy : -109.0447137179276496
Iter. 11: Coupled cluster CCSD energy : -109.0447074116783455
Iter. 12: Coupled cluster CCSD energy : -109.0447078740507010
Iter. 13: Coupled cluster CCSD energy : -109.0447067743546796
Iter. 14: Coupled cluster CCSD energy : -109.0447063268607337
Iter. 15: Coupled cluster CCSD energy : -109.0447060196289897
Iter. 16: Coupled cluster CCSD energy : -109.0447060159608981
CCSD energy converged to within 0.10D-07 is -109.044706015961
Final 2-norm of the CC vector function: 1.46953290D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6071819513
Total RSTAR energy: -109.1774219550
Total CCSD energy: -109.0447060160
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 4.12044113D-01 7.21307381D-04 *** CCRED WARNING **** COMPLEX VALUE.
3 4.12044113D-01-7.21307381D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.26687541
2 0.41204411
3 0.41204411
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 7.213074D-04
3 -7.213074D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 4.11079810D-01 3.45671017D-04 *** CCRED WARNING **** COMPLEX VALUE.
3 4.11079810D-01-3.45671017D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.26687542
2 0.41107981
3 0.41107981
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 3.456710D-04
3 -3.456710D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2668759704 7.2620645666
2 0.3343439033 9.0979604098
3 0.4106974768 11.1756468349
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.777830045575485
@@ 1 2 -108.710362112704345
@@ 1 3 -108.634008539173109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5478 %
Double Excitation Contribution : 99.4522 %
||T1||/||T2|| : 0.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.047099 |
| 3 3 | 1 1 | 13 | | 0.047098 |
| 5 5 | 1 1 | 15 | | -0.026067 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.400820 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.400819 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.755274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.014802
Printed all double excitations greater than 0.199451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285518 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571042 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285530 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285522 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571039 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
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 : 11.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1907 %
Double Excitation Contribution : 99.8093 %
||T1||/||T2|| : 0.0437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.030046 |
| 3 3 | 1 1 | 13 | | 0.030047 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.688200 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.688195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.008733
Printed all double excitations greater than 0.199809
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 5.99545202D-01 1.92630244D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 5.99545202D-01-1.92630244D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.55284677
2 0.59954520
3 0.59954520
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00192630
3 -0.00192630
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2658135690 7.2331551532
2 0.4548734016 12.3777348978
3 0.4632688228 12.6061859295
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.778892447002434
@@ 1 2 -108.589832614362194
@@ 1 3 -108.581437193167602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0871 %
Double Excitation Contribution (+/-): 0.0442 % / 99.8686 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.020444 |
| 3 3 | 1 1 | 13 | | -0.020444 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.984684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.005904
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7750 %
Double Excitation Contribution (+/-): 13.0067 % / 84.2183 %
||T1||/||T2|| : 0.1689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.114915 |
| 3 3 | 1 1 | 13 | | -0.114915 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.241268 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204064 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.241268 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.204064 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.863300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.033317
Printed all double excitations greater than 0.197205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9073 %
Double Excitation Contribution (+/-): 72.4025 % / 21.6902 %
||T1||/||T2|| : 0.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.061631 |
| 3 3 | 1 1 | 13 | | 0.061631 |
| 5 5 | 1 1 | 15 | | 0.222793 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.244216 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.307512 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.244216 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.307512 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.771331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.048610
Printed all double excitations greater than 0.194003
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.85241696D-01 2.44275130D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38571971
2 0.47463144
3 0.58524170
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.02442751
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3612480922 9.8300606322
2 0.4654202427 12.6647290425
3 0.5033623682 13.6971867975
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.683457923752357
@@ 2 2 -108.579285773287651
@@ 2 3 -108.541343647775719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8531 %
Double Excitation Contribution : 79.1469 %
||T1||/||T2|| : 0.5133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.448186 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.671973 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.191557 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.513524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.091330
Printed all double excitations greater than 0.177929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3536 %
Double Excitation Contribution : 89.6464 %
||T1||/||T2|| : 0.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.317692 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.277392 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.790277 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.353314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.064354
Printed all double excitations greater than 0.189364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0327 %
Double Excitation Contribution : 44.9673 %
||T1||/||T2|| : 1.1063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.736728 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.153730 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.336355 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.262415 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.227712 |
| 8 7 1 1 | 1 2 2 2 | 2 5 | 734 | -0.214562 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.210030 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.157967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.148368
Printed all double excitations greater than 0.134115
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3346833668 9.1071976817
2 0.3650373302 9.9331710423
3 0.3926332840 10.6840951449
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.710022649198322
@@ 2 2 -108.679668685788741
@@ 2 3 -108.652072731948763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0518 %
Double Excitation Contribution (+/-): 7.6088 % / 91.3394 %
||T1||/||T2|| : 0.1031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.095556 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.635180 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.268533 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.020511
Printed all double excitations greater than 0.198945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6420 %
Double Excitation Contribution (+/-): 5.7382 % / 16.6198 %
||T1||/||T2|| : 1.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.874700 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.166803 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.234630 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.304998 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.165813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.176229
Printed all double excitations greater than 0.094568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1317 %
Double Excitation Contribution (+/-): 0.0996 % / 99.7686 %
||T1||/||T2|| : 0.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.025664 |
| 4 3 | 1 1 | 10 | | -0.025668 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492289 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492271 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492291 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.007259
Printed all double excitations greater than 0.199868
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.85244813D-01 2.44246845D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38572096
2 0.47462837
3 0.58524481
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.02442468
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3612480827 9.8300603746
2 0.4654202348 12.6647288274
3 0.5033627781 13.6971979508
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.683457933220538
@@ 3 2 -108.579285781191871
@@ 3 3 -108.541343237901174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8531 %
Double Excitation Contribution : 79.1469 %
||T1||/||T2|| : 0.5133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.448186 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.191563 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.671967 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.513530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.091330
Printed all double excitations greater than 0.177929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3537 %
Double Excitation Contribution : 89.6463 %
||T1||/||T2|| : 0.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | -0.317692 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.277365 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.353288 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.790303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.064354
Printed all double excitations greater than 0.189364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0319 %
Double Excitation Contribution : 44.9681 %
||T1||/||T2|| : 1.1063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.736723 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.227704 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.153728 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.262187 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.336337 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.158201 |
| 8 5 1 2 | 1 4 1 1 | 1 10 | 778 | -0.214600 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.210253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.148367
Printed all double excitations greater than 0.134116
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3346833777 9.1071979796
2 0.3650371563 9.9331663096
3 0.4154573824 11.3051704546
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.710022638248034
@@ 3 2 -108.679668859710333
@@ 3 3 -108.629248633588503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0518 %
Double Excitation Contribution (+/-): 7.6088 % / 91.3394 %
||T1||/||T2|| : 0.1031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.095556 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.635183 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.268533 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.020511
Printed all double excitations greater than 0.198945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6423 %
Double Excitation Contribution (+/-): 5.7381 % / 16.6196 %
||T1||/||T2|| : 1.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.874701 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.304993 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.166807 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.234629 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.165815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.176230
Printed all double excitations greater than 0.094568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.7601 %
Double Excitation Contribution (+/-): 16.3436 % / 15.8964 %
||T1||/||T2|| : 1.4497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.817089 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.283203 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.397592 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.193106 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.123991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.164633
Printed all double excitations greater than 0.113560
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3343439726 9.0979622979
2 0.4106975129 11.1756478179
3 0.4115843125 11.1997788615
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.710362043316351
@@ 4 2 -108.634008503048065
@@ 4 3 -108.633121703487376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495762 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495777 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495764 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
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 : 11.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0958 %
Double Excitation Contribution : 99.9042 %
||T1||/||T2|| : 0.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.021296 |
| 3 2 | 1 1 | 3 | | -0.021296 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.421322 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.558365 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.558366 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.421322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.006190
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4175 %
Double Excitation Contribution : 98.5825 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.081993 |
| 3 2 | 1 1 | 3 | | 0.081993 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.213813 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.534469 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.377742 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.377743 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.534468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.023812
Printed all double excitations greater than 0.198577
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2658135928 7.2331558017
2 0.3262650254 8.8781229616
3 0.4332632438 11.7896925912
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.778892423167179
@@ 4 2 -108.718440990519568
@@ 4 3 -108.611442772156991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0871 %
Double Excitation Contribution (+/-): 0.0443 % / 99.8686 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.020444 |
| 3 2 | 1 1 | 3 | | -0.020444 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.491759 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.492925 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.492925 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.491759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.005904
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2937 %
Double Excitation Contribution (+/-): 0.1036 % / 99.6027 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.037941 |
| 3 2 | 1 1 | 3 | | 0.037941 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.488569 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494591 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.494591 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.488568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.010839
Printed all double excitations greater than 0.199706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4085 %
Double Excitation Contribution (+/-): 9.2822 % / 87.3093 %
||T1||/||T2|| : 0.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.126689 |
| 3 2 | 1 1 | 3 | | -0.126689 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.310485 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.414391 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.201049 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.415029 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.415028 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.201049 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.414391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.036924
Printed all double excitations greater than 0.196562
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2077726916 5.6537825385
2 0.3205913757 8.7237350993
3 0.6332401877 17.2313420446
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.836933324397080
@@ 5 2 -108.724114640233964
@@ 5 3 -108.411465828265335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6571 %
Double Excitation Contribution : 4.3429 %
||T1||/||T2|| : 4.6932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.688428 |
| 7 3 | 1 1 | 16 | | -0.688428 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.083754 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.083754 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.064684 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7084 %
Double Excitation Contribution : 4.2916 %
||T1||/||T2|| : 4.7225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.696568 |
| 6 2 | 1 1 | 13 | | -0.478069 |
| 7 3 | 1 1 | 16 | | -0.478069 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.072160 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048889 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.048722 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.048722 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048889 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.050202 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.050202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6810 %
Double Excitation Contribution : 10.3190 %
||T1||/||T2|| : 2.9480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.327213 |
| 5 1 | 1 2 | 7 | | 0.655672 |
| 6 2 | 1 1 | 13 | | 0.389374 |
| 7 3 | 1 1 | 16 | | 0.389374 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.127259 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.109991 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.109991 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.124105 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.124105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.189400
Printed all double excitations greater than 0.064247
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0432968325 1.1781667437
2 0.1233473183 3.3564512691
3 0.3235226069 8.8034979579
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.001409183481670
@@ 5 2 -108.921358697674904
@@ 5 3 -108.721183409025627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5156 %
Double Excitation Contribution (+/-): 0.1359 % / 0.3485 %
||T1||/||T2|| : 14.3336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.696226 |
| 7 3 | 1 1 | 16 | | 0.696226 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.005880 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.004276 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003095 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003095 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005880 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004276 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007068 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007068 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.009260 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004528 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.009260 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004528 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004530 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002808 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003990 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005692 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005113 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003835 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.006266 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.005158 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004083 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003937 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003357 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003835 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.010180 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005158 |
| 6 3 2 3 | 1 1 1 1 | 13 13 | (+) 289 | 0.003433 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004886 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.006266 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.005370 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004530 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002808 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003990 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005692 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005113 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010802 |
| 5 5 1 5 | 4 2 1 1 | 4 16 | (+) 349 | 0.003433 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003597 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.005370 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005973 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005973 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004083 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003937 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003357 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.002958 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007599 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002894 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003317 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004600 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.002845 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004600 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011290 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.006491 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011290 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004063 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003202 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002803 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003322 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005400 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003678 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008226 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006485 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002969 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.005320 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003111 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012136 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013278 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002867 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.004487 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012136 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002969 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003152 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007900 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004354 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.002958 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007599 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011290 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002894 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004600 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.002845 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003317 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011290 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.006491 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004063 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003202 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002803 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004600 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003322 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005400 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003678 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008226 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005320 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006485 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012136 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002969 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013278 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002867 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003111 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012136 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002969 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007900 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.004487 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003152 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004354 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.010180 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004886 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003597 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.002784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4244 %
Double Excitation Contribution (+/-): 0.0722 % / 0.5034 %
||T1||/||T2|| : 13.1426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700923 |
| 7 3 | 1 1 | 16 | | 0.700923 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.022614 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.022614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9854 %
Double Excitation Contribution (+/-): 0.1503 % / 0.8643 %
||T1||/||T2|| : 9.8772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.977623 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034988 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020146
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2010254740 5.4701814086
2 0.3834883971 10.4352501136
3 0.5994654012 16.3122833532
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.843680541976866
@@ 6 2 -108.661217618858885
@@ 6 3 -108.445240614739646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5184 %
Double Excitation Contribution : 5.4816 %
||T1||/||T2|| : 4.1525
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 | | 0.966880 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074085 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129747 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.072171 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1640 %
Double Excitation Contribution : 3.8360 %
||T1||/||T2|| : 5.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.970128 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.045813 |
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.039625 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.065158 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.052684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.039171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.3355 %
Double Excitation Contribution : 49.6645 %
||T1||/||T2|| : 1.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.684826 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.527189 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.189123 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.358141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.141895
Printed all double excitations greater than 0.140946
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1540486918 4.1918781402
2 0.3308267705 9.0022543588
3 0.6117564550 16.6467399401
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.890657324139454
@@ 6 2 -108.713879245468931
@@ 6 3 -108.432949560953716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9025 %
Double Excitation Contribution (+/-): 0.1462 % / 0.9513 %
||T1||/||T2|| : 9.4929
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 | | 0.986014 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021374 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021687 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030057 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028202 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1495 %
Double Excitation Contribution (+/-): 0.0899 % / 0.7605 %
||T1||/||T2|| : 10.7973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.981579 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021913 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.025672 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.019904 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.018885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2044 %
Double Excitation Contribution (+/-): 1.1832 % / 23.6124 %
||T1||/||T2|| : 1.7415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.851652 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.218888 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.116063 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.375987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.173441
Printed all double excitations greater than 0.099590
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2010254740 5.4701814086
2 0.3834883971 10.4352501136
3 0.5994654012 16.3122833532
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.843680541976866
@@ 7 2 -108.661217618858885
@@ 7 3 -108.445240614739646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5184 %
Double Excitation Contribution : 5.4816 %
||T1||/||T2|| : 4.1525
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 | | 0.966880 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074085 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.072171 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129747 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1640 %
Double Excitation Contribution : 3.8360 %
||T1||/||T2|| : 5.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.970128 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.045813 |
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.039625 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.065158 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.052684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.039171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.3355 %
Double Excitation Contribution : 49.6645 %
||T1||/||T2|| : 1.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.684826 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.189123 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.527189 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.358141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.141895
Printed all double excitations greater than 0.140946
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1540486918 4.1918781402
2 0.3308267705 9.0022543588
3 0.6117564550 16.6467399401
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.890657324139454
@@ 7 2 -108.713879245468931
@@ 7 3 -108.432949560953716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9025 %
Double Excitation Contribution (+/-): 0.1462 % / 0.9513 %
||T1||/||T2|| : 9.4929
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 | | 0.986014 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021374 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021687 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043119 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028202 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1495 %
Double Excitation Contribution (+/-): 0.0899 % / 0.7605 %
||T1||/||T2|| : 10.7973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.981579 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021913 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.025672 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.019904 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.018885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2044 %
Double Excitation Contribution (+/-): 1.1832 % / 23.6124 %
||T1||/||T2|| : 1.7415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.851652 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.116063 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.218888 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.375987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.173441
Printed all double excitations greater than 0.099590
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1851451082 5.0380546733
2 0.2077728099 5.6537857583
3 0.9142019429 24.8767003151
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.859560907781827
@@ 8 2 -108.836933206069247
@@ 8 3 -108.130504073012361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2140 %
Double Excitation Contribution : 2.7860 %
||T1||/||T2|| : 5.9071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693816 |
| 7 2 | 1 1 | 3 | | -0.693816 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.041076 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.038087 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.038087 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.041076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6570 %
Double Excitation Contribution : 4.3430 %
||T1||/||T2|| : 4.6931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.688428 |
| 7 2 | 1 1 | 3 | | 0.688428 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.043241 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.047743 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.047743 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.043241 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.064680 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.064680 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.042416 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.042416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5327 %
Double Excitation Contribution : 99.4673 %
||T1||/||T2|| : 0.0732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.016891 |
| 7 2 | 1 1 | 3 | | 0.016880 |
| 8 1 | 1 2 | 2 | | 0.067224 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.649855 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.650351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.014597
Printed all double excitations greater than 0.199467
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1233466276 3.3564324748
2 0.1629734275 4.4347325514
3 0.7202894863 19.6000739549
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.921359388353068
@@ 8 2 -108.881732588474307
@@ 8 3 -108.324416529631790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4244 %
Double Excitation Contribution (+/-): 0.0722 % / 0.5034 %
||T1||/||T2|| : 13.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700923 |
| 7 2 | 1 1 | 3 | | 0.700923 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016681 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0163 %
Double Excitation Contribution (+/-): 0.0867 % / 0.8970 %
||T1||/||T2|| : 10.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700262 |
| 7 2 | 1 1 | 3 | | -0.700262 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.021071 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.021071 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.031842 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.031842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4930 %
Double Excitation Contribution (+/-): 0.4820 % / 98.0250 %
||T1||/||T2|| : 0.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.039838 |
| 8 1 | 1 2 | 2 | | -0.113603 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.686466 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.686466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.024438
Printed all double excitations greater than 0.198501
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.0447060159608981
Iter. 1: Coupled cluster CC3 energy : -109.0997488201636827
Iter. 2: Coupled cluster CC3 energy : -109.0818884793938679
Iter. 3: Coupled cluster CC3 energy : -109.0837089369142348
Iter. 4: Coupled cluster CC3 energy : -109.0849473001425451
Iter. 5: Coupled cluster CC3 energy : -109.0854987446248572
Iter. 6: Coupled cluster CC3 energy : -109.0859244933145504
Iter. 7: Coupled cluster CC3 energy : -109.0860885383598315
Iter. 8: Coupled cluster CC3 energy : -109.0861098526928714
Iter. 9: Coupled cluster CC3 energy : -109.0861102440939874
Iter. 10: Coupled cluster CC3 energy : -109.0861098313380637
Iter. 11: Coupled cluster CC3 energy : -109.0861103123158529
Iter. 12: Coupled cluster CC3 energy : -109.0861102052535330
Iter. 13: Coupled cluster CC3 energy : -109.0861103139021395
Iter. 14: Coupled cluster CC3 energy : -109.0861103409852433
Iter. 15: Coupled cluster CC3 energy : -109.0861103590299166
Iter. 16: Coupled cluster CC3 energy : -109.0861103780672465
Iter. 17: Coupled cluster CC3 energy : -109.0861103796324869
CC3 energy converged to within 0.10D-07 is -109.086110379632
Final 2-norm of the CC vector function: 6.40331096D-09
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6071819513
Total RSTAR energy: -109.0447060160
Total CC3 energy: -109.0861103796
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.410697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2139282885 5.8212848518
2 0.2918375297 7.9413031482
3 0.3495582061 9.5119626504
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.872182091129119
@@ 1 2 -108.794272849907642
@@ 1 3 -108.736552173516088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4030 %
Double Excitation Contribution : 99.5970 %
||T1||/||T2|| : 0.0636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.042157 |
| 3 3 | 1 1 | 13 | | 0.042157 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403172 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206024 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403172 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.012696
Printed all double excitations greater than 0.199597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285373 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570741 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285373 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285371 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570739 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
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 : 9.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3326 %
Double Excitation Contribution : 99.6674 %
||T1||/||T2|| : 0.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.038911 |
| 3 3 | 1 1 | 13 | | -0.038911 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.359892 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.359891 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.545873 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.545875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.011535
Printed all double excitations greater than 0.199667
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= 0.349558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215595 5.866631
2 0.293333 7.981984
3 0.351747 9.571535
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= 0.351747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215560 5.865691
2 0.293280 7.980551
3 0.351671 9.569464
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.734439047093858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4080 %
Double Excitation Contribution : 99.5920 %
||T1||/||T2|| : 0.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.042385 |
| 3 3 | 1 1 | 13 | | 0.042385 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403254 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206034 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403254 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.012775
Printed all double excitations greater than 0.199592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285380 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570746 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285380 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285375 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570738 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
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 : 9.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3430 %
Double Excitation Contribution : 99.6570 %
||T1||/||T2|| : 0.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.039567 |
| 3 3 | 1 1 | 13 | | -0.039567 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.360617 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.360617 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.546573 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.546574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.011713
Printed all double excitations greater than 0.199657
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= 0.293280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217080 5.907035
2 0.294654 8.017943
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= 0.294654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217044 5.906074
2 0.294622 8.017077
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.791488221177303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4130 %
Double Excitation Contribution : 99.5870 %
||T1||/||T2|| : 0.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.042615 |
| 3 3 | 1 1 | 13 | | 0.042615 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403288 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206044 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403288 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.012854
Printed all double excitations greater than 0.199587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285385 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570751 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285385 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285379 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570741 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
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= 0.217044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219027 5.960018
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218978 5.958699
Converged root to diff. 0.000048 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.867132215166052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4192 %
Double Excitation Contribution : 99.5808 %
||T1||/||T2|| : 0.0649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.042878 |
| 3 3 | 1 1 | 13 | | 0.042878 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403387 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206057 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403387 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.012949
Printed all double excitations greater than 0.199580
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.463269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2152245457 5.8565578050
2 0.3891663552 10.5897552120
3 0.3938834495 10.7181138790
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.870885833910862
@@ 1 2 -108.696944024467854
@@ 1 3 -108.692226930107608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0910 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8642 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.021045 |
| 3 3 | 1 1 | 13 | | -0.021045 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.006034
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1903 %
Double Excitation Contribution (+/-): 13.7758 % / 85.0339 %
||T1||/||T2|| : 0.1098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.074215 |
| 3 3 | 1 1 | 13 | | -0.074215 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.251305 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.203615 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.251305 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.203615 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.866612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.021821
Printed all double excitations greater than 0.198806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3628 %
Double Excitation Contribution (+/-): 68.5567 % / 27.0805 %
||T1||/||T2|| : 0.2136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.203597 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.252212 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.323048 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.252212 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.323048 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.739860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.041775
Printed all double excitations greater than 0.195589
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= 0.393883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217148 5.908906
2 0.391698 10.658634
3 0.396627 10.792761
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= 0.396627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217074 5.906873
2 0.391600 10.655980
3 0.396521 10.789876
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= 0.396521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217076 5.906952
2 0.391604 10.656077
3 0.396525 10.789982
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.689585839584481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0910 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8644 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.021037 |
| 3 3 | 1 1 | 13 | | -0.021037 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006033
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2361 %
Double Excitation Contribution (+/-): 13.7430 % / 85.0210 %
||T1||/||T2|| : 0.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.075701 |
| 3 3 | 1 1 | 13 | | -0.075701 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.250906 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.203566 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.250906 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.203566 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.866631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.022236
Printed all double excitations greater than 0.198760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4287 %
Double Excitation Contribution (+/-): 68.5315 % / 27.0399 %
||T1||/||T2|| : 0.2153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.204911 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.252030 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.322799 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.252030 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.322799 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.739858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.042089
Printed all double excitations greater than 0.195521
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= 0.391604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217210 5.910590
2 0.391778 10.660832
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= 0.391778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217205 5.910461
2 0.391772 10.660671
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.694337900832394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0910 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8643 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.021041 |
| 3 3 | 1 1 | 13 | | -0.021041 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006033
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2386 %
Double Excitation Contribution (+/-): 13.7436 % / 85.0178 %
||T1||/||T2|| : 0.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.075783 |
| 3 3 | 1 1 | 13 | | -0.075783 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.250909 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.203578 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.250909 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.203578 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.866612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.022259
Printed all double excitations greater than 0.198758
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221647 6.031326
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221540 6.028408
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221543 6.028479
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 -108.864567855965660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0907 %
Double Excitation Contribution (+/-): 0.0445 % / 99.8648 %
||T1||/||T2|| : 0.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.021007 |
| 3 3 | 1 1 | 13 | | -0.021007 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006025
Printed all double excitations greater than 0.199909
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.503362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2892536974 7.8709934942
2 0.3482267487 9.4757318524
3 0.3947618133 10.7420153728
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.796856682228338
@@ 2 2 -108.737883630882706
@@ 2 3 -108.691348566345297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3818 %
Double Excitation Contribution : 90.6182 %
||T1||/||T2|| : 0.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.297971 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.703899 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217180 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.567998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.061259
Printed all double excitations greater than 0.190387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution : 99.9868 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.008138 |
| 4 3 | 1 1 | 10 | | 0.008136 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493127 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.493110 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493118 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.493109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.002301
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6034 %
Double Excitation Contribution : 98.3966 %
||T1||/||T2|| : 0.1277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.028345 |
| 6 5 | 1 1 | 11 | | 0.121276 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.413019 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832754 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.246250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.025325
Printed all double excitations greater than 0.198390
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= 0.394762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293770 7.993898
2 0.352579 9.594162
3 0.399183 10.862313
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= 0.399183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293598 7.989199
2 0.352410 9.589558
3 0.399012 10.857664
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= 0.399012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293605 7.989393
2 0.352416 9.589737
3 0.399018 10.857843
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.687091983574007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7875 %
Double Excitation Contribution : 90.2125 %
||T1||/||T2|| : 0.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.304525 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.702895 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216073 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.566413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.062570
Printed all double excitations greater than 0.189961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution : 99.9868 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.008138 |
| 4 3 | 1 1 | 10 | | 0.008138 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492922 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492923 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492923 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.002302
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7572 %
Double Excitation Contribution : 98.2428 %
||T1||/||T2|| : 0.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.028421 |
| 6 5 | 1 1 | 11 | | 0.127350 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.408842 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832652 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.249497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.026512
Printed all double excitations greater than 0.198235
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= 0.352416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295402 8.038306
2 0.354165 9.637330
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= 0.354165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295339 8.036587
2 0.354101 9.635572
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.732009622731780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9457 %
Double Excitation Contribution : 90.0543 %
||T1||/||T2|| : 0.3323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.307041 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.702453 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215683 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.565821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.063074
Printed all double excitations greater than 0.189794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0133 %
Double Excitation Contribution : 99.9867 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.008147 |
| 4 3 | 1 1 | 10 | | 0.008148 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492846 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492846 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492846 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.002304
Printed all double excitations greater than 0.199987
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297513 8.095740
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297438 8.093689
Converged root to diff. 0.000075 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.788672756558810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1465 %
Double Excitation Contribution : 89.8535 %
||T1||/||T2|| : 0.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.310204 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.701987 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215190 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.564951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.063707
Printed all double excitations greater than 0.189582
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.392633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2609186451 7.0999574992
2 0.3016275983 8.2077044646
3 0.3259030072 8.8682719454
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.825191734538620
@@ 2 2 -108.784482781371239
@@ 2 3 -108.760207372384016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6774 %
Double Excitation Contribution (+/-): 6.5529 % / 91.7697 %
||T1||/||T2|| : 0.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.085626 |
| 6 5 | 1 1 | 11 | | 0.091860 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.637728 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.247922 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025903
Printed all double excitations greater than 0.198316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0430 %
Double Excitation Contribution (+/-): 27.5073 % / 46.4496 %
||T1||/||T2|| : 0.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.506288 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.191085 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.518338 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.544363 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.335600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.102065
Printed all double excitations greater than 0.171996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0995 %
Double Excitation Contribution (+/-): 0.1008 % / 99.7997 %
||T1||/||T2|| : 0.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.022302 |
| 4 3 | 1 1 | 10 | | -0.022302 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494134 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494134 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494134 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.006308
Printed all double excitations greater than 0.199900
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= 0.325903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263557 7.171760
2 0.304601 8.288618
3 0.328538 8.939961
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= 0.328538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263455 7.168984
2 0.304491 8.285622
3 0.328435 8.937184
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= 0.328435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263459 7.169092
2 0.304494 8.285714
3 0.328439 8.937291
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.757670970438113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6017 %
Double Excitation Contribution (+/-): 6.5624 % / 91.8359 %
||T1||/||T2|| : 0.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.086103 |
| 6 5 | 1 1 | 11 | | 0.087174 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.637980 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.248156 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025312
Printed all double excitations greater than 0.198392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0168 %
Double Excitation Contribution (+/-): 27.0674 % / 45.9159 %
||T1||/||T2|| : 0.6084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.515678 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.191841 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.514155 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.541321 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.332331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.103955
Printed all double excitations greater than 0.170860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1000 %
Double Excitation Contribution (+/-): 0.1006 % / 99.7994 %
||T1||/||T2|| : 0.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.022358 |
| 4 3 | 1 1 | 10 | | -0.022358 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494120 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494120 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494120 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.006324
Printed all double excitations greater than 0.199900
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= 0.304494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264372 7.193937
2 0.305510 8.313362
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= 0.305510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264333 7.192880
2 0.305478 8.312469
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.780632755854370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5784 %
Double Excitation Contribution (+/-): 6.5664 % / 91.8552 %
||T1||/||T2|| : 0.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.086277 |
| 6 5 | 1 1 | 11 | | 0.085649 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.638092 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.248249 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025127
Printed all double excitations greater than 0.198415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3471 %
Double Excitation Contribution (+/-): 26.9199 % / 45.7330 %
||T1||/||T2|| : 0.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.518825 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192117 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.512743 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.540238 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.331265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.104589
Printed all double excitations greater than 0.170473
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265859 7.234395
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265803 7.232863
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.820307536944924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5393 %
Double Excitation Contribution (+/-): 6.5703 % / 91.8904 %
||T1||/||T2|| : 0.1250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.086549 |
| 6 5 | 1 1 | 11 | | 0.083049 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.638244 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.248351 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.024814
Printed all double excitations greater than 0.198455
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.503363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2892536657 7.8709926312
2 0.3947617681 10.7420141423
3 0.4728247976 12.8662172312
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.796856713945033
@@ 3 2 -108.691348611564422
@@ 3 3 -108.613285582042437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3818 %
Double Excitation Contribution : 90.6182 %
||T1||/||T2|| : 0.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.297971 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217180 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.703900 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.567998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.061259
Printed all double excitations greater than 0.190387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6034 %
Double Excitation Contribution : 98.3966 %
||T1||/||T2|| : 0.1277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.028350 |
| 7 5 | 1 1 | 11 | | -0.121274 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.413002 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.246237 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.025325
Printed all double excitations greater than 0.198390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1085 %
Double Excitation Contribution : 58.8915 %
||T1||/||T2|| : 0.8355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.635513 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.229038 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.154561 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.525644 |
| 8 5 1 2 | 1 4 1 1 | 1 10 | 778 | -0.353238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.128232
Printed all double excitations greater than 0.153482
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= 0.472825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290573 7.906903
2 0.349495 9.510230
3 0.396050 10.777061
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= 0.396050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293719 7.992512
2 0.352530 9.592822
3 0.399133 10.860959
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= 0.399133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293599 7.989236
2 0.352412 9.589609
3 0.399014 10.857713
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= 0.399014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293604 7.989372
2 0.352416 9.589734
3 0.399018 10.857838
Converged root to diff. -0.000005 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.687092150888702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7859 %
Double Excitation Contribution : 90.2141 %
||T1||/||T2|| : 0.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.304499 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216072 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.702903 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.566420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.062565
Printed all double excitations greater than 0.189962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0133 %
Double Excitation Contribution : 99.9867 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.008141 |
| 4 2 | 1 1 | 5 | | -0.008139 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492924 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.492923 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492924 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.492923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.002302
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7550 %
Double Excitation Contribution : 98.2450 %
||T1||/||T2|| : 0.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.028411 |
| 7 5 | 1 1 | 11 | | -0.127268 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.408839 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.249492 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.026495
Printed all double excitations greater than 0.198237
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= 0.352416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295402 8.038304
2 0.354165 9.637331
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= 0.354165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295339 8.036586
2 0.354101 9.635572
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.732009620001421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9457 %
Double Excitation Contribution : 90.0543 %
||T1||/||T2|| : 0.3323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.307041 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215683 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.702453 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.565821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.063074
Printed all double excitations greater than 0.189794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0133 %
Double Excitation Contribution : 99.9867 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.008148 |
| 4 2 | 1 1 | 5 | | -0.008147 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492846 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.492846 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492846 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.492846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.002304
Printed all double excitations greater than 0.199987
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297513 8.095740
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297438 8.093689
Converged root to diff. 0.000075 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.788672756405177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1465 %
Double Excitation Contribution : 89.8535 %
||T1||/||T2|| : 0.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.310204 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215190 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.701987 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.564951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.063707
Printed all double excitations greater than 0.189582
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.415457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2599782450 7.0743679102
2 0.3005618469 8.1787038951
3 0.3249641639 8.8427247196
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.826132134657669
@@ 3 2 -108.785548532724135
@@ 3 3 -108.761146215687901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7068 %
Double Excitation Contribution (+/-): 6.5488 % / 91.7443 %
||T1||/||T2|| : 0.1318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.085458 |
| 7 5 | 1 1 | 11 | | 0.093602 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.637614 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.247823 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.026129
Printed all double excitations greater than 0.198286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7049 %
Double Excitation Contribution (+/-): 27.6574 % / 46.6377 %
||T1||/||T2|| : 0.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.502987 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.545443 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.190777 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.519757 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.336735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.101400
Printed all double excitations greater than 0.172389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0992 %
Double Excitation Contribution (+/-): 0.1009 % / 99.7999 %
||T1||/||T2|| : 0.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.022276 |
| 4 2 | 1 1 | 5 | | 0.022274 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494146 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494143 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494143 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.006300
Printed all double excitations greater than 0.199901
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= 0.324964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263593 7.172732
2 0.304641 8.289712
3 0.328572 8.940912
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= 0.328572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263454 7.168945
2 0.304494 8.285691
3 0.328435 8.937164
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= 0.328435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263459 7.169092
2 0.304498 8.285815
3 0.328440 8.937308
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 -108.757670338944521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6003 %
Double Excitation Contribution (+/-): 6.5641 % / 91.8356 %
||T1||/||T2|| : 0.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.086086 |
| 7 5 | 1 1 | 11 | | 0.087109 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.638007 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.248191 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025300
Printed all double excitations greater than 0.198393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0293 %
Double Excitation Contribution (+/-): 27.0602 % / 45.9106 %
||T1||/||T2|| : 0.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.515798 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.541285 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.191828 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.514086 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.332314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.103979
Printed all double excitations greater than 0.170846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1001 %
Double Excitation Contribution (+/-): 0.1006 % / 99.7993 %
||T1||/||T2|| : 0.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.022369 |
| 4 2 | 1 1 | 5 | | 0.022369 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494117 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494117 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494117 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.006327
Printed all double excitations greater than 0.199900
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= 0.304498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264372 7.193936
2 0.305510 8.313349
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= 0.305510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264334 7.192884
2 0.305477 8.312460
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.780633084721870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5784 %
Double Excitation Contribution (+/-): 6.5665 % / 91.8551 %
||T1||/||T2|| : 0.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.086279 |
| 7 5 | 1 1 | 11 | | 0.085646 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.638092 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.248250 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025127
Printed all double excitations greater than 0.198415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3471 %
Double Excitation Contribution (+/-): 26.9199 % / 45.7329 %
||T1||/||T2|| : 0.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.518825 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.540236 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.192119 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.512744 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.331265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.104589
Printed all double excitations greater than 0.170473
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265859 7.234395
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265803 7.232863
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.820307530831272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5393 %
Double Excitation Contribution (+/-): 6.5704 % / 91.8903 %
||T1||/||T2|| : 0.1250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.086549 |
| 7 5 | 1 1 | 11 | | 0.083048 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.638244 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.248352 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.024814
Printed all double excitations greater than 0.198455
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.411584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2918153491 7.9406995818
2 0.3495245548 9.5110469527
3 0.3626506143 9.8682252007
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.794295030567270
@@ 4 2 -108.736585824788222
@@ 4 3 -108.723459765294308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495582 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495584 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495584 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
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 : 9.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1722 %
Double Excitation Contribution : 99.8278 %
||T1||/||T2|| : 0.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.027997 |
| 3 2 | 1 1 | 3 | | 0.027997 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.260112 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.651731 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.651731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.008299
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6658 %
Double Excitation Contribution : 99.3342 %
||T1||/||T2|| : 0.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.055862 |
| 3 2 | 1 1 | 3 | | -0.055862 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.218248 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.661073 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.661073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.016319
Printed all double excitations greater than 0.199333
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293016 7.973380
2 0.351287 9.558993
3 0.363959 9.903836
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= 0.363959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292985 7.972516
2 0.351241 9.557747
3 0.363925 9.902906
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.722185278972134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495585 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495586 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495586 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
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 : 9.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1757 %
Double Excitation Contribution : 99.8243 %
||T1||/||T2|| : 0.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.028306 |
| 3 2 | 1 1 | 3 | | 0.028306 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.255608 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.652486 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.652486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.008382
Printed all double excitations greater than 0.199824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6777 %
Double Excitation Contribution : 99.3223 %
||T1||/||T2|| : 0.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.056379 |
| 3 2 | 1 1 | 3 | | -0.056379 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.217137 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.661010 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.661010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.016465
Printed all double excitations greater than 0.199321
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= 0.351241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293291 7.980845
2 0.351686 9.569869
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= 0.351686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293280 7.980554
2 0.351671 9.569449
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.734439593082442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495586 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495587 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495587 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
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 : 9.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1766 %
Double Excitation Contribution : 99.8234 %
||T1||/||T2|| : 0.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.028388 |
| 3 2 | 1 1 | 3 | | 0.028388 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.255287 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.652567 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.652567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.008405
Printed all double excitations greater than 0.199823
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294653 8.017903
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294621 8.017038
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.791489652823515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495589 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495590 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495590 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.433263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2160684287 5.8795210289
2 0.2679889533 7.2923503731
3 0.3768112452 10.2535555674
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.870041950935516
@@ 4 2 -108.818121426303094
@@ 4 3 -108.709299134446312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0911 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8642 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.021049 |
| 3 2 | 1 1 | 3 | | -0.021049 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495339 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488161 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488161 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006035
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2473 %
Double Excitation Contribution (+/-): 0.1551 % / 99.5976 %
||T1||/||T2|| : 0.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.034866 |
| 3 2 | 1 1 | 3 | | 0.034866 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.509149 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.466969 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.466969 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.509149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.009946
Printed all double excitations greater than 0.199753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3244 %
Double Excitation Contribution (+/-): 8.4740 % / 90.2015 %
||T1||/||T2|| : 0.1159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.078061 |
| 3 2 | 1 1 | 3 | | -0.078061 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.519313 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.322900 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.412090 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.412090 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.322900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.023017
Printed all double excitations greater than 0.198671
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= 0.376811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217607 5.921389
2 0.269884 7.343907
3 0.378825 10.308346
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= 0.378825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217553 5.919917
2 0.269818 7.342127
3 0.378754 10.306421
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.707356355266768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0909 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8644 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.021028 |
| 3 2 | 1 1 | 3 | | -0.021028 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495290 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488226 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488226 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006030
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2484 %
Double Excitation Contribution (+/-): 0.1524 % / 99.5993 %
||T1||/||T2|| : 0.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.034937 |
| 3 2 | 1 1 | 3 | | 0.034937 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.508544 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.467904 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.467904 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.508544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.009967
Printed all double excitations greater than 0.199751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3729 %
Double Excitation Contribution (+/-): 8.5525 % / 90.0746 %
||T1||/||T2|| : 0.1180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.079531 |
| 3 2 | 1 1 | 3 | | -0.079531 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.511208 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.326999 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.412863 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.412863 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.326999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9104
Printed all single excitations greater than 0.023434
Printed all double excitations greater than 0.198622
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= 0.269818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220363 5.996387
2 0.273239 7.435214
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= 0.273239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220278 5.994075
2 0.273137 7.432422
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= 0.273137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220281 5.994145
2 0.273140 7.432506
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.812970813156312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0908 %
Double Excitation Contribution (+/-): 0.0446 % / 99.8647 %
||T1||/||T2|| : 0.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.021013 |
| 3 2 | 1 1 | 3 | | -0.021013 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495131 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488410 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488410 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006026
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2506 %
Double Excitation Contribution (+/-): 0.1475 % / 99.6019 %
||T1||/||T2|| : 0.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.035090 |
| 3 2 | 1 1 | 3 | | 0.035090 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.507408 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.469598 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.469598 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.507408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.010012
Printed all double excitations greater than 0.199749
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221574 6.029327
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221542 6.028476
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.864567947562747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0908 %
Double Excitation Contribution (+/-): 0.0445 % / 99.8647 %
||T1||/||T2|| : 0.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.021013 |
| 3 2 | 1 1 | 3 | | -0.021013 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495049 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488504 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488504 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.006027
Printed all double excitations greater than 0.199909
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.633240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1504201383 4.0931401756
2 0.1758107159 4.7840529377
3 0.4910350041 13.3617421564
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.935690241352830
@@ 5 2 -108.910299663764363
@@ 5 3 -108.595075375557983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6636 %
Double Excitation Contribution : 3.3364 %
||T1||/||T2|| : 5.3826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.693992 |
| 7 3 | 1 1 | 16 | | -0.693992 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039947 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039947 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044884 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.074335 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044884 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.074335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196635
Printed all double excitations greater than 0.036532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0802 %
Double Excitation Contribution : 2.9198 %
||T1||/||T2|| : 5.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.343441 |
| 6 2 | 1 1 | 13 | | -0.646180 |
| 7 3 | 1 1 | 16 | | -0.646180 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.036111 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.040473 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.040473 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063864 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4890 %
Double Excitation Contribution : 8.5110 %
||T1||/||T2|| : 3.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.882542 |
| 6 2 | 1 1 | 13 | | 0.203282 |
| 7 3 | 1 1 | 16 | | 0.203282 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.133999 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.088060 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.088060 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.096986 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.096986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191300
Printed all double excitations greater than 0.058347
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= 0.491035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160824 4.376236
2 0.207860 5.656162
3 0.504877 13.738402
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= 0.504877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159931 4.351940
2 0.205287 5.586150
3 0.503634 13.704586
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= 0.503634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160009 4.354062
2 0.205521 5.592519
3 0.503747 13.707651
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= 0.503747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160002 4.353870
2 0.205502 5.591983
3 0.503738 13.707398
Converged root to diff. 0.000009 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.582372756192143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5896 %
Double Excitation Contribution : 3.4104 %
||T1||/||T2|| : 5.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.693613 |
| 7 3 | 1 1 | 16 | | -0.693613 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040069 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.038322 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.038322 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040069 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044802 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.073940 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044802 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.073940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196560
Printed all double excitations greater than 0.036935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9608 %
Double Excitation Contribution : 3.0392 %
||T1||/||T2|| : 5.6483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.398585 |
| 6 2 | 1 1 | 13 | | -0.629885 |
| 7 3 | 1 1 | 16 | | -0.629885 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.041738 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042024 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042024 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063822 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3120 %
Double Excitation Contribution : 8.6880 %
||T1||/||T2|| : 3.2419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.864123 |
| 6 2 | 1 1 | 13 | | 0.230887 |
| 7 3 | 1 1 | 16 | | 0.230887 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.134469 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.090185 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.090185 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.100232 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.100232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191115
Printed all double excitations greater than 0.058951
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= 0.205502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175332 4.771038
2 0.245252 6.673633
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= 0.245252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173668 4.725754
2 0.241373 6.568082
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= 0.241373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173834 4.730271
2 0.241765 6.578753
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= 0.241765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173818 4.729831
2 0.241730 6.577804
Converged root to diff. 0.000035 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.844380510990732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4766 %
Double Excitation Contribution : 3.5234 %
||T1||/||T2|| : 5.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.693023 |
| 7 3 | 1 1 | 16 | | -0.693023 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040168 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045480 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045480 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040168 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044498 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.073144 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044498 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.073144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7250 %
Double Excitation Contribution : 3.2750 %
||T1||/||T2|| : 5.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.476433 |
| 6 2 | 1 1 | 13 | | -0.601700 |
| 7 3 | 1 1 | 16 | | -0.601700 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.049922 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044353 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044353 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062752 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.036194
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176594 4.805373
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176487 4.802464
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176491 4.802574
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.909619032702764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4549 %
Double Excitation Contribution : 3.5451 %
||T1||/||T2|| : 5.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.692905 |
| 7 3 | 1 1 | 16 | | -0.692905 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040179 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.046820 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.046820 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040179 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044408 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.072957 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044408 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.072957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037657
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.323523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0483054813 1.3144590119
2 0.1062041992 2.8899632679
3 0.3137844370 8.5385088739
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.037804898301516
@@ 5 2 -108.979906180479659
@@ 5 3 -108.772325942648649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4814 %
Double Excitation Contribution (+/-): 0.1235 % / 0.3951 %
||T1||/||T2|| : 13.8506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698132 |
| 7 3 | 1 1 | 16 | | 0.698132 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015658 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4851 %
Double Excitation Contribution (+/-): 0.0793 % / 0.4356 %
||T1||/||T2|| : 13.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.702448 |
| 7 3 | 1 1 | 16 | | 0.702448 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014919 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014919 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015308 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9005 %
Double Excitation Contribution (+/-): 0.1459 % / 0.9536 %
||T1||/||T2|| : 9.4840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.978720 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036145 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020972
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= 0.313784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.048375 1.316338
2 0.106511 2.898318
3 0.313918 8.542145
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= 0.313918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.048374 1.316317
2 0.106507 2.898206
3 0.313916 8.542098
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.772194032759799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4816 %
Double Excitation Contribution (+/-): 0.1234 % / 0.3950 %
||T1||/||T2|| : 13.8533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698121 |
| 7 3 | 1 1 | 16 | | 0.698121 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015663 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4849 %
Double Excitation Contribution (+/-): 0.0792 % / 0.4359 %
||T1||/||T2|| : 13.8973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.702442 |
| 7 3 | 1 1 | 16 | | 0.702442 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014915 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014915 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015296 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9007 %
Double Excitation Contribution (+/-): 0.1459 % / 0.9534 %
||T1||/||T2|| : 9.4849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.978711 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036147 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020970
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= 0.106507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049591 1.349437
2 0.112166 3.052184
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= 0.112166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049564 1.348709
2 0.112034 3.048612
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= 0.112034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049565 1.348726
2 0.112038 3.048695
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.974072879555450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4848 %
Double Excitation Contribution (+/-): 0.1226 % / 0.3926 %
||T1||/||T2|| : 13.8961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697882 |
| 7 3 | 1 1 | 16 | | 0.697882 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015484 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4809 %
Double Excitation Contribution (+/-): 0.0778 % / 0.4413 %
||T1||/||T2|| : 13.8441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.702329 |
| 7 3 | 1 1 | 16 | | 0.702329 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014877 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014877 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015243 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014409
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049881 1.357335
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049880 1.357297
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.036230627725573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4855 %
Double Excitation Contribution (+/-): 0.1223 % / 0.3922 %
||T1||/||T2|| : 13.9055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697823 |
| 7 3 | 1 1 | 16 | | 0.697823 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015448 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014346
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.599465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1731308339 4.7111296408
2 0.3488839223 9.4936144542
3 0.5323756241 14.4866776515
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.912979545696217
@@ 6 2 -108.737226457339332
@@ 6 3 -108.553734755529931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9687 %
Double Excitation Contribution : 5.0313 %
||T1||/||T2|| : 4.3446
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 | | 0.971475 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080874 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.118301 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.064603 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.194904
Printed all double excitations greater than 0.044861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0216 %
Double Excitation Contribution : 3.9784 %
||T1||/||T2|| : 4.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.972142 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053200 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.085766 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.045899 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195981
Printed all double excitations greater than 0.039892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4719 %
Double Excitation Contribution : 65.5281 %
||T1||/||T2|| : 0.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.561616 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613694 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.240044 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.410322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.117426
Printed all double excitations greater than 0.161899
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= 0.532376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175897 4.786400
2 0.351790 9.572695
3 0.535957 14.584124
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= 0.535957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175760 4.782661
2 0.351644 9.568720
3 0.535776 14.579198
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= 0.535776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175766 4.782844
2 0.351651 9.568915
3 0.535786 14.579483
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.550324205790801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8940 %
Double Excitation Contribution : 5.1060 %
||T1||/||T2|| : 4.3110
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 | | 0.971040 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080872 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.120120 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.065808 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194827
Printed all double excitations greater than 0.045193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0338 %
Double Excitation Contribution : 3.9662 %
||T1||/||T2|| : 4.9206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.972083 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052961 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.084996 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.045550 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1148 %
Double Excitation Contribution : 64.8852 %
||T1||/||T2|| : 0.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.566734 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.610038 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.236798 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.409884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.118515
Printed all double excitations greater than 0.161103
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= 0.351651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181830 4.947853
2 0.358225 9.747810
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= 0.358225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181646 4.942833
2 0.358023 9.742293
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= 0.358023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181651 4.942984
2 0.358029 9.742460
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.728081535919799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7414 %
Double Excitation Contribution : 5.2586 %
||T1||/||T2|| : 4.2446
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 | | 0.970128 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080755 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123838 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.068176 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.058007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0610 %
Double Excitation Contribution : 3.9390 %
||T1||/||T2|| : 4.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.971945 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052368 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.083194 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.044718 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039694
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186054 5.062792
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185960 5.060226
Converged root to diff. 0.000094 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.900150488460909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6513 %
Double Excitation Contribution : 5.3487 %
||T1||/||T2|| : 4.2067
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 | | 0.969556 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080539 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.126081 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.069561 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.058689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194578
Printed all double excitations greater than 0.046254
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.611756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1308657975 3.5610394962
2 0.3042966738 8.2803337051
3 0.5291262177 14.3982568046
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.955244582114602
@@ 6 2 -108.781813705814074
@@ 6 3 -108.556984161960798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9427 %
Double Excitation Contribution (+/-): 0.1788 % / 0.8784 %
||T1||/||T2|| : 9.6739
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 | | 0.989097 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027741 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023017 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023333 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.041115 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1184 %
Double Excitation Contribution (+/-): 0.0869 % / 0.7947 %
||T1||/||T2|| : 10.6032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.984753 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026381 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030829 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.024082 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021660 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8395 %
Double Excitation Contribution (+/-): 10.9034 % / 73.2571 %
||T1||/||T2|| : 0.4338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.104439 |
| 6 1 | 1 1 | 1 | | 0.374998 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.598814 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.304214 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.564808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.079598
Printed all double excitations greater than 0.183478
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= 0.529126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133960 3.645244
2 0.307291 8.361810
3 0.534284 14.538594
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= 0.534284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133782 3.640403
2 0.307123 8.357231
3 0.533983 14.530417
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= 0.533983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133793 3.640682
2 0.307132 8.357499
3 0.534001 14.530910
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.552109259323075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9338 %
Double Excitation Contribution (+/-): 0.1771 % / 0.8891 %
||T1||/||T2|| : 9.6326
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 | | 0.988952 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027446 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023683 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.041727 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1215 %
Double Excitation Contribution (+/-): 0.0868 % / 0.7917 %
||T1||/||T2|| : 10.6224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.984667 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026196 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030596 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.023908 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021459 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4444 %
Double Excitation Contribution (+/-): 10.4591 % / 72.0965 %
||T1||/||T2|| : 0.4597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.104572 |
| 6 1 | 1 1 | 1 | | 0.396324 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.588496 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.298023 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.567352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.083533
Printed all double excitations greater than 0.181720
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= 0.307132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140249 3.816361
2 0.313633 8.534399
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= 0.313633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140099 3.812289
2 0.313479 8.530203
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= 0.313479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140103 3.812386
2 0.313483 8.530301
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.772627570119198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9179 %
Double Excitation Contribution (+/-): 0.1729 % / 0.9092 %
||T1||/||T2|| : 9.5611
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 | | 0.988631 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026767 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022319 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024360 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042842 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1297 %
Double Excitation Contribution (+/-): 0.0864 % / 0.7839 %
||T1||/||T2|| : 10.6726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.984458 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025760 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030012 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.023501 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021010 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018658
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143737 3.911270
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143671 3.909474
Converged root to diff. 0.000066 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.942439863560296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.1701 % / 0.9181 %
||T1||/||T2|| : 9.5335
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 | | 0.988445 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026366 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023014 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023392 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024696 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020864
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.599465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1731308339 4.7111296408
2 0.3488839223 9.4936144542
3 0.5323756241 14.4866776515
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.912979545696217
@@ 7 2 -108.737226457339318
@@ 7 3 -108.553734755529931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9687 %
Double Excitation Contribution : 5.0313 %
||T1||/||T2|| : 4.3446
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 | | 0.971475 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080874 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.064603 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.118301 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.194904
Printed all double excitations greater than 0.044861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0216 %
Double Excitation Contribution : 3.9784 %
||T1||/||T2|| : 4.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.972142 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053200 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.085766 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.045899 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.040321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195981
Printed all double excitations greater than 0.039892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4719 %
Double Excitation Contribution : 65.5281 %
||T1||/||T2|| : 0.7253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.561616 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.240044 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613694 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.410322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.117426
Printed all double excitations greater than 0.161899
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= 0.532376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175897 4.786400
2 0.351790 9.572695
3 0.535957 14.584124
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= 0.535957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175760 4.782661
2 0.351644 9.568720
3 0.535776 14.579198
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= 0.535776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175766 4.782844
2 0.351651 9.568915
3 0.535786 14.579483
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.550324205790801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8940 %
Double Excitation Contribution : 5.1060 %
||T1||/||T2|| : 4.3110
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 | | 0.971040 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080872 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.065808 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.120120 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194827
Printed all double excitations greater than 0.045193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0338 %
Double Excitation Contribution : 3.9662 %
||T1||/||T2|| : 4.9206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.972083 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052961 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.084996 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.045550 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.040403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1148 %
Double Excitation Contribution : 64.8852 %
||T1||/||T2|| : 0.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.566734 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.236798 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.610038 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.409884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.118515
Printed all double excitations greater than 0.161103
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= 0.351651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181830 4.947853
2 0.358225 9.747810
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= 0.358225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181646 4.942833
2 0.358023 9.742293
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= 0.358023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181651 4.942984
2 0.358029 9.742460
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.728081535919799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7414 %
Double Excitation Contribution : 5.2586 %
||T1||/||T2|| : 4.2446
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 | | 0.970128 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080755 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.068176 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123838 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.058007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0610 %
Double Excitation Contribution : 3.9390 %
||T1||/||T2|| : 4.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.971945 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052368 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.083194 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.044718 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.040509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039694
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186054 5.062792
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185960 5.060226
Converged root to diff. 0.000094 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.900150488460909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6513 %
Double Excitation Contribution : 5.3487 %
||T1||/||T2|| : 4.2067
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 | | 0.969556 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080539 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.069561 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.126081 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.058689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194578
Printed all double excitations greater than 0.046254
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.611756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1308657975 3.5610394962
2 0.3042966738 8.2803337051
3 0.5291262177 14.3982568046
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.955244582114602
@@ 7 2 -108.781813705814074
@@ 7 3 -108.556984161960798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9427 %
Double Excitation Contribution (+/-): 0.1788 % / 0.8784 %
||T1||/||T2|| : 9.6739
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 | | 0.989097 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027741 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023017 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.041115 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023333 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1184 %
Double Excitation Contribution (+/-): 0.0869 % / 0.7947 %
||T1||/||T2|| : 10.6032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.984753 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026381 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030829 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.024082 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021660 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.020627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8395 %
Double Excitation Contribution (+/-): 10.9034 % / 73.2571 %
||T1||/||T2|| : 0.4338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.104439 |
| 7 1 | 1 1 | 1 | | 0.374998 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.304214 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.598814 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.564808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.079598
Printed all double excitations greater than 0.183478
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= 0.529126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133960 3.645244
2 0.307291 8.361810
3 0.534284 14.538594
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= 0.534284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133782 3.640403
2 0.307123 8.357231
3 0.533983 14.530417
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= 0.533983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133793 3.640682
2 0.307132 8.357499
3 0.534001 14.530910
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.552109259323075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9338 %
Double Excitation Contribution (+/-): 0.1771 % / 0.8891 %
||T1||/||T2|| : 9.6326
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 | | 0.988952 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027446 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.041727 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023683 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1215 %
Double Excitation Contribution (+/-): 0.0868 % / 0.7917 %
||T1||/||T2|| : 10.6224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.984667 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026196 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030596 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.023908 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021459 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.020619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4444 %
Double Excitation Contribution (+/-): 10.4591 % / 72.0965 %
||T1||/||T2|| : 0.4597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.104572 |
| 7 1 | 1 1 | 1 | | 0.396324 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.298023 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.588496 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.567352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.083533
Printed all double excitations greater than 0.181720
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= 0.307132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140249 3.816361
2 0.313633 8.534399
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= 0.313633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140099 3.812289
2 0.313479 8.530203
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= 0.313479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140103 3.812386
2 0.313483 8.530301
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.772627570119198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9179 %
Double Excitation Contribution (+/-): 0.1729 % / 0.9092 %
||T1||/||T2|| : 9.5611
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 | | 0.988631 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026767 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042842 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024360 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022319 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1297 %
Double Excitation Contribution (+/-): 0.0864 % / 0.7839 %
||T1||/||T2|| : 10.6726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.984458 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025760 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030012 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.023501 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021010 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.020412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018658
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143737 3.911270
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143671 3.909474
Converged root to diff. 0.000066 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.942439863560296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.1701 % / 0.9181 %
||T1||/||T2|| : 9.5335
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 | | 0.988445 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026366 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023014 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043327 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024696 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020864
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.914202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0904508248 2.4612921458
2 0.1159972034 3.1564444703
3 0.7418873117 20.1877806799
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.995659554829928
@@ 8 2 -108.970113176185293
@@ 8 3 -108.344223067905830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3677 %
Double Excitation Contribution : 1.6323 %
||T1||/||T2|| : 7.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700120 |
| 7 2 | 1 1 | 3 | | -0.700118 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008872 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006118 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008872 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006118 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006079 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006079 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.009437 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.005791 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.009437 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.005791 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013551 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013551 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012017 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010026 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.011114 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.005349 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014247 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016121 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015712 |
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005385 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016121 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005385 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012017 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009815 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.011114 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.005349 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010027 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009815 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014247 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015712 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005877 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013528 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022281 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007906 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005239 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022281 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006538 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005885 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005327 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006633 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006007 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007906 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009192 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006202 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006487 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008058 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009206 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009206 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024384 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024384 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006487 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005272 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.005322 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008058 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008247 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005877 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013528 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007906 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007906 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005240 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022281 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006007 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022281 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006538 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005885 |
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005327 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006633 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009192 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006202 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006487 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008058 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009206 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009206 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024384 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006487 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008058 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024384 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005272 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.005322 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008247 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005412 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.020405 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019618 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014247 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007631 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011816 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007821 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006886 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006852 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012017 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008574 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019209 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006762 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007070 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008949 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012017 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005412 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014247 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008574 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.020405 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007631 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011816 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006886 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006852 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006762 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008949 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019618 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019209 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007070 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.005110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8814 %
Double Excitation Contribution : 3.1186 %
||T1||/||T2|| : 5.5737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.695107 |
| 7 2 | 1 1 | 3 | | 0.695108 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.044352 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074959 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.044353 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6374 %
Double Excitation Contribution : 99.3626 %
||T1||/||T2|| : 0.0801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.041790 |
| 7 2 | 1 1 | 3 | | 0.041785 |
| 8 1 | 1 2 | 2 | | 0.052551 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.689369 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.689599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.015967
Printed all double excitations greater than 0.199362
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= 0.741887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117146 3.187701
2 0.140049 3.810921
3 0.767428 20.882791
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= 0.767428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114015 3.102515
2 0.137187 3.733060
3 0.764209 20.795182
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= 0.764209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114417 3.113442
2 0.137559 3.743160
3 0.764624 20.806479
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= 0.764624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114370 3.112158
2 0.137513 3.741910
3 0.764571 20.805031
Converged root to diff. 0.000053 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.321539549749161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2783 %
Double Excitation Contribution : 1.7217 %
||T1||/||T2|| : 7.5552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699591 |
| 7 2 | 1 1 | 3 | | -0.699591 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009112 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006138 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009112 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006138 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006045 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006045 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010702 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006240 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010702 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006240 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013687 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013687 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012095 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.016518 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.016660 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.007278 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014328 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016397 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015879 |
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005336 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016397 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005336 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012095 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009876 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.016660 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.007278 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.016518 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009876 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014328 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015879 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005915 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013630 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022433 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008044 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005395 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005305 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022433 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006626 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005790 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006667 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006051 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008044 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009243 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006184 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006521 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008001 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009533 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009533 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024545 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024545 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006521 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005426 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.005398 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008001 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008305 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005915 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013630 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005305 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008044 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008044 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005395 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022433 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006051 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022433 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006626 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005790 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006667 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009243 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006184 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006521 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008001 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009533 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009533 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024545 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006521 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008001 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024545 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005426 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.005398 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008305 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.018076 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019911 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014328 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007669 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011873 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007909 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006968 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006862 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012095 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.005747 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008621 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019393 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006739 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007045 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009018 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012095 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014328 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008621 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.005747 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.018076 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007669 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011873 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006968 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006862 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006739 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009018 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019911 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019393 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007045 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.005249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7561 %
Double Excitation Contribution : 3.2439 %
||T1||/||T2|| : 5.4614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.694461 |
| 7 2 | 1 1 | 3 | | 0.694461 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.044799 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074708 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.044799 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5996 %
Double Excitation Contribution : 99.4004 %
||T1||/||T2|| : 0.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.038372 |
| 7 2 | 1 1 | 3 | | 0.038369 |
| 8 1 | 1 2 | 2 | | 0.054180 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.686900 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.687006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.015487
Printed all double excitations greater than 0.199400
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= 0.137513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157527 4.286537
2 0.177976 4.842977
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= 0.177976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155922 4.242849
2 0.176431 4.800933
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= 0.176431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155982 4.244498
2 0.176492 4.802599
Converged root to diff. -0.000061 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.909618121247789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9947 %
Double Excitation Contribution : 2.0053 %
||T1||/||T2|| : 6.9905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.698095 |
| 7 2 | 1 1 | 3 | | -0.698095 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009732 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006104 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009732 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006104 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006032 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006032 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013211 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007092 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013211 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007092 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014005 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014005 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012176 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027062 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.007539 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.025632 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.010268 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014400 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016801 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016076 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016801 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012176 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010087 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.025632 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.010268 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027062 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010087 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.007539 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014400 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016076 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005965 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013777 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022630 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008280 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005677 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022630 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006707 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006689 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006116 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008280 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009313 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006119 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006570 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007879 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010099 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010099 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024739 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024739 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006570 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005710 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007879 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008401 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005965 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013777 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005677 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008280 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008280 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022630 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006116 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022630 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006707 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006689 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009313 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006119 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006570 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007879 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010099 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010099 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024739 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006570 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007879 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024739 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005710 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008401 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013296 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020207 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014400 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007700 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011882 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007989 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007124 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006849 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012176 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.011845 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.008773 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013275 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008690 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019482 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006044 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006684 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006986 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009133 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012176 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014400 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013275 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006044 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.011845 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008690 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.008773 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013296 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007700 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011882 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007124 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006849 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006684 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009133 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020207 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019482 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006986 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.005664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4548 %
Double Excitation Contribution : 3.5452 %
||T1||/||T2|| : 5.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.692905 |
| 7 2 | 1 1 | 3 | | 0.692905 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.044412 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.072957 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.044412 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.072957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037657
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156806 4.266914
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156775 4.266059
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.929335579484089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9875 %
Double Excitation Contribution : 2.0125 %
||T1||/||T2|| : 6.9778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.698058 |
| 7 2 | 1 1 | 3 | | -0.698058 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009743 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006103 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009743 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006103 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006031 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006031 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013267 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007113 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013267 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007113 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014009 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014009 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012177 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027263 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.007605 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.025806 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.010329 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014401 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016799 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016071 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016799 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012177 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010091 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.025806 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.010329 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027263 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010091 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.007605 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014401 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016071 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005967 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013779 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022632 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008286 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005685 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022632 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006708 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006688 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006118 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008286 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009315 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006116 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006570 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007875 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010106 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010106 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024742 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024742 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006570 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005715 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007875 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008407 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005967 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013779 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005685 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008286 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008286 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022632 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006118 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022632 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006708 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006688 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009315 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006116 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006570 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007875 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010106 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010106 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024742 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006570 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007875 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024742 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005715 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008407 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013210 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020205 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014401 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007702 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011881 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007987 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007129 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006849 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012177 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.012043 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.008836 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013499 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008692 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019477 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006113 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006681 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006983 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009136 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012177 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014401 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013499 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006113 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.012043 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008692 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.008836 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013210 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007702 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011881 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007129 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006849 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006681 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009136 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020205 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019477 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006983 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.005675
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.720289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0874716404 2.3802244139
2 0.1177754079 3.2048318759
3 0.6194325017 16.8556157966
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.998638739249273
@@ 8 2 -108.968334971694404
@@ 8 3 -108.466677877906633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4979 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4178 %
||T1||/||T2|| : 14.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702769 |
| 7 2 | 1 1 | 3 | | 0.702769 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015313 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0132 %
Double Excitation Contribution (+/-): 0.1003 % / 0.8864 %
||T1||/||T2|| : 10.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701841 |
| 7 2 | 1 1 | 3 | | -0.701841 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.024393 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038111 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.024393 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0646 %
Double Excitation Contribution (+/-): 0.4335 % / 98.5018 %
||T1||/||T2|| : 0.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.031104 |
| 8 1 | 1 2 | 2 | | -0.096603 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692038 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.020636
Printed all double excitations greater than 0.198933
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= 0.619433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093762 2.551407
2 0.124275 3.381695
3 0.624602 16.996286
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= 0.624602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093478 2.543679
2 0.123979 3.373644
3 0.624348 16.989378
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= 0.624348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093492 2.544054
2 0.123993 3.374030
3 0.624360 16.989712
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.461749930411344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4942 %
Double Excitation Contribution (+/-): 0.0826 % / 0.4232 %
||T1||/||T2|| : 14.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702673 |
| 7 2 | 1 1 | 3 | | 0.702673 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015313 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0142 %
Double Excitation Contribution (+/-): 0.0986 % / 0.8872 %
||T1||/||T2|| : 10.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701767 |
| 7 2 | 1 1 | 3 | | -0.701767 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.024110 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.037841 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.024110 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.037841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0791 %
Double Excitation Contribution (+/-): 0.4352 % / 98.4858 %
||T1||/||T2|| : 0.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.031463 |
| 8 1 | 1 2 | 2 | | -0.097221 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.691828 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.691828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.020776
Printed all double excitations greater than 0.198918
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= 0.123993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111748 3.040831
2 0.143476 3.904168
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= 0.143476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111280 3.028074
2 0.142962 3.890193
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= 0.142962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111292 3.028413
2 0.142975 3.890556
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.943135086506473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4817 %
Double Excitation Contribution (+/-): 0.0780 % / 0.4403 %
||T1||/||T2|| : 13.8542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702347 |
| 7 2 | 1 1 | 3 | | 0.702347 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015253 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0224 %
Double Excitation Contribution (+/-): 0.0937 % / 0.8839 %
||T1||/||T2|| : 10.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701527 |
| 7 2 | 1 1 | 3 | | -0.701527 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.023002 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.036709 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.023002 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.036709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019775
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112053 3.049120
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112035 3.048638
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.974074978327849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4810 %
Double Excitation Contribution (+/-): 0.0778 % / 0.4411 %
||T1||/||T2|| : 13.8452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702332 |
| 7 2 | 1 1 | 3 | | 0.702332 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015248 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014408
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6071819513
Total MP2 energy: -109.1393325986
Total CC2 energy: -109.1774219550
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6464186 | 17.58994 | 141872.474 | 84.59 |
| ^1Ag | 2 | 0.7968651 | 21.68380 | 174891.673 | 33.50 |
| ^1Ag | 3 | 0.8326053 | 22.65634 | 182735.742 | 35.47 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5885996 | 16.01661 | 129182.673 | 95.52 |
| ^3Ag | 2 | 0.8372489 | 22.78270 | 183754.897 | 62.62 |
| ^3Ag | 3 | 0.8409482 | 22.88336 | 184566.786 | 54.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4705274 | 12.80370 | 103268.819 | 79.49 |
| ^1B3u | 2 | 0.9239207 | 25.14116 | 202777.152 | 67.44 |
| ^1B3u | 3 | 0.9988251 | 27.17941 | 219216.769 | 4.32 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3990491 | 10.85868 | 87581.152 | 95.59 |
| ^3B3u | 2 | 0.8918602 | 24.26875 | 195740.679 | 80.95 |
| ^3B3u | 3 | 0.9926406 | 27.01112 | 217859.424 | 87.57 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4705276 | 12.80371 | 103268.865 | 79.49 |
| ^1B2u | 2 | 0.9239208 | 25.14116 | 202777.176 | 67.44 |
| ^1B2u | 3 | 0.9988250 | 27.17941 | 219216.755 | 4.33 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3990497 | 10.85869 | 87581.287 | 95.59 |
| ^3B2u | 2 | 0.8918609 | 24.26877 | 195740.834 | 80.95 |
| ^3B2u | 3 | 0.9926402 | 27.01111 | 217859.337 | 87.57 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8326044 | 22.65632 | 182735.552 | 22.06 |
| ^1B1g | 2 | 0.8398201 | 22.85267 | 184319.212 | 21.22 |
| ^1B1g | 3 | 0.9085493 | 24.72288 | 199403.521 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8388488 | 22.82624 | 184106.035 | 51.70 |
| ^3B1g | 2 | 0.8409478 | 22.88335 | 184566.710 | 54.48 |
| ^3B1g | 3 | 0.9085484 | 24.72286 | 199403.313 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2809095 | 7.64394 | 61652.498 | 97.37 |
| ^1B1u | 2 | 0.3652341 | 9.93853 | 80159.619 | 96.34 |
| ^1B1u | 3 | 0.5567638 | 15.15031 | 122195.529 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1532469 | 4.17006 | 33633.800 | 99.43 |
| ^3B1u | 2 | 0.2043633 | 5.56101 | 44852.556 | 99.40 |
| ^3B1u | 3 | 0.3744101 | 10.18822 | 82173.524 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2436145 | 6.62909 | 53467.203 | 94.16 |
| ^1B2g | 2 | 0.4588574 | 12.48615 | 100707.558 | 97.56 |
| ^1B2g | 3 | 0.7142260 | 19.43508 | 156754.491 | 81.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2052927 | 5.58630 | 45056.538 | 98.41 |
| ^3B2g | 2 | 0.4094004 | 11.14035 | 89852.995 | 99.31 |
| ^3B2g | 3 | 0.6925488 | 18.84521 | 151996.885 | 96.50 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2436145 | 6.62909 | 53467.203 | 94.16 |
| ^1B3g | 2 | 0.4588574 | 12.48615 | 100707.558 | 97.56 |
| ^1B3g | 3 | 0.7142260 | 19.43508 | 156754.491 | 81.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2052927 | 5.58630 | 45056.538 | 98.41 |
| ^3B3g | 2 | 0.4094004 | 11.14035 | 89852.995 | 99.31 |
| ^3B3g | 3 | 0.6925488 | 18.84521 | 151996.885 | 96.50 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2501220 | 6.80617 | 54895.441 | 97.95 |
| ^1Au | 2 | 0.2809094 | 7.64393 | 61652.484 | 97.37 |
| ^1Au | 3 | 1.1183483 | 30.43181 | 245449.077 | 88.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2043549 | 5.56078 | 44850.711 | 99.40 |
| ^3Au | 2 | 0.2445011 | 6.65321 | 53661.782 | 99.19 |
| ^3Au | 3 | 1.1127152 | 30.27852 | 244212.763 | 96.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5310033956
2 ^1Ag -108.3805568505
3 ^1Ag -108.3448166425
1 ^3Ag -108.5888223808
2 ^3Ag -108.3401730323
3 ^3Ag -108.3364737916
1 ^1B3u -108.7068945919
2 ^1B3u -108.2535012615
3 ^1B3u -108.1785968554
1 ^3B3u -108.7783728633
2 ^3B3u -108.2855617893
3 ^3B3u -108.1847813727
1 ^1B2u -108.7068943807
2 ^1B2u -108.2535011517
3 ^1B2u -108.1785969148
1 ^3B2u -108.7783722445
2 ^3B2u -108.2855610841
3 ^3B2u -108.1847817704
1 ^1B1g -108.3448175095
2 ^1B1g -108.3376018258
3 ^1B1g -108.2688726528
1 ^3B1g -108.3385731319
2 ^3B1g -108.3364741406
3 ^3B1g -108.2688736006
1 ^1B1u -108.8965125024
2 ^1B1u -108.8121878538
3 ^1B1u -108.6206581548
1 ^3B1u -109.0241750837
2 ^3B1u -108.9730586716
3 ^3B1u -108.8030118289
1 ^1B2g -108.9338074508
2 ^1B2g -108.7185645548
3 ^1B2g -108.4631959352
1 ^3B2g -108.9721292603
2 ^3B2g -108.7680215823
3 ^3B2g -108.4848731850
1 ^1B3g -108.9338074508
2 ^1B3g -108.7185645548
3 ^1B3g -108.4631959352
1 ^3B3g -108.9721292603
2 ^3B3g -108.7680215823
3 ^3B3g -108.4848731850
1 ^1Au -108.9272999210
2 ^1Au -108.8965125672
3 ^1Au -108.0590736624
1 ^3Au -108.9730670753
2 ^3Au -108.9329208837
3 ^3Au -108.0647067220
Total SCF energy: -108.6071819513
Total RSTAR energy: -109.1774219550
Total CCSD energy: -109.0447060160
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2668760 | 7.26206 | 58572.505 | 0.55 |
| ^1Ag | 2 | 0.3343439 | 9.09796 | 73380.004 | 0.00 |
| ^1Ag | 3 | 0.4106975 | 11.17565 | 90137.676 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2658136 | 7.23316 | 58339.335 | 0.09 |
| ^3Ag | 2 | 0.4548734 | 12.37773 | 99833.171 | 2.77 |
| ^3Ag | 3 | 0.4632688 | 12.60619 | 101675.753 | 5.91 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3612481 | 9.83006 | 79284.791 | 20.85 |
| ^1B3u | 2 | 0.4654202 | 12.66473 | 102147.935 | 10.35 |
| ^1B3u | 3 | 0.5033624 | 13.69719 | 110475.269 | 55.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3346834 | 9.10720 | 73454.508 | 1.05 |
| ^3B3u | 2 | 0.3650373 | 9.93317 | 80116.433 | 77.64 |
| ^3B3u | 3 | 0.3926333 | 10.68410 | 86173.044 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3612481 | 9.83006 | 79284.789 | 20.85 |
| ^1B2u | 2 | 0.4654202 | 12.66473 | 102147.934 | 10.35 |
| ^1B2u | 3 | 0.5033628 | 13.69720 | 110475.359 | 55.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3346834 | 9.10720 | 73454.510 | 1.05 |
| ^3B2u | 2 | 0.3650372 | 9.93317 | 80116.395 | 77.64 |
| ^3B2u | 3 | 0.4154574 | 11.30517 | 91182.355 | 67.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3343440 | 9.09796 | 73380.019 | 0.00 |
| ^1B1g | 2 | 0.4106975 | 11.17565 | 90137.684 | 0.10 |
| ^1B1g | 3 | 0.4115843 | 11.19978 | 90332.314 | 1.42 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2658136 | 7.23316 | 58339.340 | 0.09 |
| ^3B1g | 2 | 0.3262650 | 8.87812 | 71606.896 | 0.29 |
| ^3B1g | 3 | 0.4332632 | 11.78969 | 95090.290 | 3.41 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2077727 | 5.65378 | 45600.834 | 95.66 |
| ^1B1u | 2 | 0.3205914 | 8.72374 | 70361.673 | 95.71 |
| ^1B1u | 3 | 0.6332402 | 17.23134 | 138980.155 | 89.68 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0432968 | 1.17817 | 9502.556 | 99.52 |
| ^3B1u | 2 | 0.1233473 | 3.35645 | 27071.607 | 99.42 |
| ^3B1u | 3 | 0.3235226 | 8.80350 | 71005.004 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2010255 | 5.47018 | 44119.991 | 94.52 |
| ^1B2g | 2 | 0.3834884 | 10.43525 | 84165.974 | 96.16 |
| ^1B2g | 3 | 0.5994654 | 16.31228 | 131567.447 | 50.34 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1540487 | 4.19188 | 33809.780 | 98.90 |
| ^3B2g | 2 | 0.3308268 | 9.00225 | 72608.083 | 99.15 |
| ^3B2g | 3 | 0.6117565 | 16.64674 | 134265.021 | 75.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2010255 | 5.47018 | 44119.991 | 94.52 |
| ^1B3g | 2 | 0.3834884 | 10.43525 | 84165.974 | 96.16 |
| ^1B3g | 3 | 0.5994654 | 16.31228 | 131567.447 | 50.34 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1540487 | 4.19188 | 33809.780 | 98.90 |
| ^3B3g | 2 | 0.3308268 | 9.00225 | 72608.083 | 99.15 |
| ^3B3g | 3 | 0.6117565 | 16.64674 | 134265.021 | 75.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1851451 | 5.03805 | 40634.654 | 97.21 |
| ^1Au | 2 | 0.2077728 | 5.65379 | 45600.860 | 95.66 |
| ^1Au | 3 | 0.9142019 | 24.87670 | 200644.133 | 0.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1233466 | 3.35643 | 27071.455 | 99.42 |
| ^3Au | 2 | 0.1629734 | 4.43473 | 35768.533 | 99.02 |
| ^3Au | 3 | 0.7202895 | 19.60007 | 158085.268 | 1.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7778300456
2 ^1Ag -108.7103621127
3 ^1Ag -108.6340085392
1 ^3Ag -108.7788924470
2 ^3Ag -108.5898326144
3 ^3Ag -108.5814371932
1 ^1B3u -108.6834579238
2 ^1B3u -108.5792857733
3 ^1B3u -108.5413436478
1 ^3B3u -108.7100226492
2 ^3B3u -108.6796686858
3 ^3B3u -108.6520727319
1 ^1B2u -108.6834579332
2 ^1B2u -108.5792857812
3 ^1B2u -108.5413432379
1 ^3B2u -108.7100226382
2 ^3B2u -108.6796688597
3 ^3B2u -108.6292486336
1 ^1B1g -108.7103620433
2 ^1B1g -108.6340085030
3 ^1B1g -108.6331217035
1 ^3B1g -108.7788924232
2 ^3B1g -108.7184409905
3 ^3B1g -108.6114427722
1 ^1B1u -108.8369333244
2 ^1B1u -108.7241146402
3 ^1B1u -108.4114658283
1 ^3B1u -109.0014091835
2 ^3B1u -108.9213586977
3 ^3B1u -108.7211834090
1 ^1B2g -108.8436805420
2 ^1B2g -108.6612176189
3 ^1B2g -108.4452406147
1 ^3B2g -108.8906573241
2 ^3B2g -108.7138792455
3 ^3B2g -108.4329495610
1 ^1B3g -108.8436805420
2 ^1B3g -108.6612176189
3 ^1B3g -108.4452406147
1 ^3B3g -108.8906573241
2 ^3B3g -108.7138792455
3 ^3B3g -108.4329495610
1 ^1Au -108.8595609078
2 ^1Au -108.8369332061
3 ^1Au -108.1305040730
1 ^3Au -108.9213593884
2 ^3Au -108.8817325885
3 ^3Au -108.3244165296
Total SCF energy: -108.6071819513
Total RSTAR energy: -109.0447060160
Total CC3 energy: -109.0861103796
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2189782 | 5.95870 | 48060.151 | 0.42 |
| ^1Ag | 2 | 0.2946222 | 8.01708 | 64662.089 | 0.00 |
| ^1Ag | 3 | 0.3516713 | 9.56946 | 77182.935 | 0.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2215425 | 6.02848 | 48622.963 | 0.09 |
| ^3Ag | 2 | 0.3917725 | 10.66067 | 85984.120 | 1.24 |
| ^3Ag | 3 | 0.3965245 | 10.78998 | 87027.076 | 4.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2974376 | 8.09369 | 65280.012 | 10.15 |
| ^1B3u | 2 | 0.3541008 | 9.63557 | 77716.132 | 0.01 |
| ^1B3u | 3 | 0.3990184 | 10.85784 | 87574.415 | 1.76 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2658028 | 7.23286 | 58336.980 | 1.54 |
| ^3B3u | 2 | 0.3054776 | 8.31247 | 67044.588 | 27.35 |
| ^3B3u | 3 | 0.3284394 | 8.93729 | 72084.118 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2974376 | 8.09369 | 65280.012 | 10.15 |
| ^1B2u | 2 | 0.3541008 | 9.63557 | 77716.133 | 0.01 |
| ^1B2u | 3 | 0.3990182 | 10.85784 | 87574.378 | 1.75 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2658028 | 7.23286 | 58336.982 | 1.54 |
| ^3B2u | 2 | 0.3054773 | 8.31246 | 67044.516 | 27.35 |
| ^3B2u | 3 | 0.3284400 | 8.93731 | 72084.256 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2946207 | 8.01704 | 64661.775 | 0.00 |
| ^1B1g | 2 | 0.3516708 | 9.56945 | 77182.816 | 0.18 |
| ^1B1g | 3 | 0.3639251 | 9.90291 | 79872.327 | 0.68 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2215424 | 6.02848 | 48622.943 | 0.09 |
| ^3B1g | 2 | 0.2731396 | 7.43251 | 59947.205 | 0.25 |
| ^3B1g | 3 | 0.3787540 | 10.30642 | 83126.899 | 1.37 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1764913 | 4.80257 | 38735.373 | 96.45 |
| ^1B1u | 2 | 0.2417299 | 6.57780 | 53053.573 | 96.72 |
| ^1B1u | 3 | 0.5037376 | 13.70740 | 110557.628 | 91.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0498798 | 1.35730 | 10947.340 | 99.49 |
| ^3B1u | 2 | 0.1120375 | 3.04870 | 24589.389 | 99.48 |
| ^3B1u | 3 | 0.3139163 | 8.54210 | 68896.674 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1859599 | 5.06023 | 40813.478 | 94.65 |
| ^1B2g | 2 | 0.3580288 | 9.74246 | 78578.248 | 96.06 |
| ^1B2g | 3 | 0.5357862 | 14.57948 | 117591.472 | 35.11 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1436705 | 3.90947 | 31532.033 | 98.91 |
| ^3B2g | 2 | 0.3134828 | 8.53030 | 68801.523 | 99.13 |
| ^3B2g | 3 | 0.5340011 | 14.53091 | 117199.698 | 17.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1859599 | 5.06023 | 40813.478 | 94.65 |
| ^1B3g | 2 | 0.3580288 | 9.74246 | 78578.248 | 96.06 |
| ^1B3g | 3 | 0.5357862 | 14.57948 | 117591.472 | 35.11 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1436705 | 3.90947 | 31532.033 | 98.91 |
| ^3B3g | 2 | 0.3134828 | 8.53030 | 68801.523 | 99.13 |
| ^3B3g | 3 | 0.5340011 | 14.53091 | 117199.698 | 17.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1567748 | 4.26606 | 34408.091 | 97.99 |
| ^1Au | 2 | 0.1764923 | 4.80260 | 38735.573 | 96.45 |
| ^1Au | 3 | 0.7645708 | 20.80503 | 167803.899 | 0.60 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1120354 | 3.04864 | 24588.928 | 99.48 |
| ^3Au | 2 | 0.1429753 | 3.89056 | 31379.449 | 99.02 |
| ^3Au | 3 | 0.6243604 | 16.98971 | 137031.278 | 1.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8671322152
2 ^1Ag -108.7914882212
3 ^1Ag -108.7344390471
1 ^3Ag -108.8645678560
2 ^3Ag -108.6943379008
3 ^3Ag -108.6895858396
1 ^1B3u -108.7886727566
2 ^1B3u -108.7320096227
3 ^1B3u -108.6870919836
1 ^3B3u -108.8203075369
2 ^3B3u -108.7806327559
3 ^3B3u -108.7576709704
1 ^1B2u -108.7886727564
2 ^1B2u -108.7320096200
3 ^1B2u -108.6870921509
1 ^3B2u -108.8203075308
2 ^3B2u -108.7806330847
3 ^3B2u -108.7576703389
1 ^1B1g -108.7914896528
2 ^1B1g -108.7344395931
3 ^1B1g -108.7221852790
1 ^3B1g -108.8645679476
2 ^3B1g -108.8129708132
3 ^3B1g -108.7073563553
1 ^1B1u -108.9096190327
2 ^1B1u -108.8443805110
3 ^1B1u -108.5823727562
1 ^3B1u -109.0362306277
2 ^3B1u -108.9740728796
3 ^3B1u -108.7721940328
1 ^1B2g -108.9001504885
2 ^1B2g -108.7280815359
3 ^1B2g -108.5503242058
1 ^3B2g -108.9424398636
2 ^3B2g -108.7726275701
3 ^3B2g -108.5521092593
1 ^1B3g -108.9001504885
2 ^1B3g -108.7280815359
3 ^1B3g -108.5503242058
1 ^3B3g -108.9424398636
2 ^3B3g -108.7726275701
3 ^3B3g -108.5521092593
1 ^1Au -108.9293355795
2 ^1Au -108.9096181212
3 ^1Au -108.3215395497
1 ^3Au -108.9740749783
2 ^3Au -108.9431350865
3 ^3Au -108.4617499304
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1549.712 297.459
Date and time (Linux) : Wed Oct 9 09:17:59 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 50 seconds
Total wall time used in DALTON: 4 minutes 58 seconds
Date and time (Linux) : Wed Oct 9 09:17:59 2019
Host name : nazare077.cluster
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