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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 09:12:35 2019
Host name : nazare024.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 2.900
*******************************************************************
*********** 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 1.45000000 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 1.4500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
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: 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.488899 0.000000 1.000000 0.000000
IC 16.488899 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30649.65 MHz ( 1.022362 cm-1)
@ Nuclear repulsion energy : 16.896551724138 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: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.671134 -1.199885 -0.536145
Huckel EHT eigenvalues for symmetry : 2
-0.584867
Huckel EHT eigenvalues for symmetry : 3
-0.584867
Huckel EHT eigenvalues for symmetry : 5
-15.672350 -0.862439 -0.335647
Huckel EHT eigenvalues for symmetry : 6
-0.432533
Huckel EHT eigenvalues for symmetry : 7
-0.432533
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:12:35 2019
Host name : nazare024.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 -108.536233306 1.54D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.014439
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.646367949 1.94D-01 -1.10D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011905
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.649597213 5.65D-02 -3.23D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012999
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.649921351 1.12D-02 -3.24D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012478
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.649934455 1.98D-03 -1.31D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012547
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.649934912 2.53D-04 -4.57D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012529
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.649934919 2.81D-05 -7.13D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012529
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.649934919 1.82D-06 -8.56D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012529
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.649934919 1.56D-07 -2.56D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.649934919097 1.56D-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 -15.78984360 -1.21762291 -0.56545739 0.84442406 0.98835046
1.90101452 2.11843749 3.68641424
2 B3u -0.47508243 0.91649001 1.70981119
3 B2u -0.47508243 0.91649001 1.70981119
4 B1g 1.90101452
5 B1u -15.78913843 -0.89366997 0.27574124 0.85408364 1.30538297
2.08617747 3.03245704 4.05536896
6 B2g 0.00393724 0.99993332 2.50492513
7 B3g 0.00393724 0.99993332 2.50492513
8 Au 2.08617747
E(LUMO) : 0.00393724 au (symmetry 6)
- E(HOMO) : -0.47508243 au (symmetry 3)
------------------------------------------
gap : 0.47901967 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.649934919097
@ Nuclear repulsion: 16.896551724138
@ Electronic energy: -125.546486643235
@ Final gradient norm: 0.000000155728
Date and time (Linux) : Wed Oct 9 09:12:35 2019
Host name : nazare024.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 0.0028 -0.0002 -0.3993 0.1158 0.0000 0.1395
2 N :s 0.0003 0.6736 0.2046 -1.7122 0.4142 0.0000 0.6790
3 N :s 0.0014 -0.0930 0.1065 2.2113 -0.3689 -0.0000 -0.5771
4 N :pz -0.0015 -0.1607 0.6650 -0.2574 -0.9170 -0.0000 -0.5393
5 N :pz 0.0010 0.0332 -0.0413 0.3180 1.1644 0.0000 0.5215
6 N :dxx -0.0005 -0.0038 0.0026 -0.1021 -0.0116 -0.3480 0.1916
7 N :dyy -0.0005 -0.0038 0.0026 -0.1021 -0.0116 0.3480 0.1916
8 N :dzz -0.0005 0.0143 -0.0223 -0.1487 0.1426 0.0000 -0.3457
Orbital 8
1 N :s 0.1903
2 N :s 2.0913
3 N :s -0.2450
4 N :pz 0.0141
5 N :pz -0.0578
6 N :dxx -0.5703
7 N :dyy -0.5703
8 N :dzz -0.4574
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6043 -1.0621 0.0721
2 N :px 0.0484 1.1206 0.0292
3 N :dxz -0.0314 0.0283 0.6519
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6043 -1.0621 0.0721
2 N :py 0.0484 1.1206 0.0292
3 N :dyz -0.0314 0.0283 0.6519
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6960
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0107 0.0011 -0.0996 0.5926 -0.0000 -0.2851
2 N :s -0.0000 0.7487 -0.3685 -0.4784 2.2977 -0.0000 -0.8093
3 N :s -0.0001 -0.0048 -0.5262 0.0760 -4.5181 0.0000 2.6116
4 N :pz -0.0011 0.1897 0.6616 -0.9555 -0.3303 0.0000 -0.2145
5 N :pz 0.0015 -0.0297 0.5774 1.5642 1.7706 -0.0000 -1.2478
6 N :dxx -0.0004 -0.0001 -0.0046 -0.0234 0.1123 -0.3594 -0.3585
7 N :dyy -0.0004 -0.0001 -0.0046 -0.0234 0.1123 0.3594 -0.3585
8 N :dzz -0.0002 -0.0059 0.0121 -0.0903 0.1263 -0.0000 0.5309
Orbital 8
1 N :s 0.1191
2 N :s 1.8756
3 N :s 0.7962
4 N :pz 0.1791
5 N :pz -0.5028
6 N :dxx -0.5760
7 N :dyy -0.5760
8 N :dzz -0.6649
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6635 -1.0447 0.0800
2 N :px 0.1604 1.4382 -0.3061
3 N :dxz 0.0101 0.0227 0.8062
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6635 -1.0447 0.0800
2 N :py 0.1604 1.4382 -0.3061
3 N :dyz 0.0101 0.0227 0.8062
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7188
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 09:12:35 2019
Host name : nazare024.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 -15.7898
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7891
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 : -109.1499848449186487
Iter. 1: Coupled cluster CC2 energy : -109.1481224076114813
Iter. 2: Coupled cluster CC2 energy : -109.1746242680120389
Iter. 3: Coupled cluster CC2 energy : -109.1816864162360901
Iter. 4: Coupled cluster CC2 energy : -109.1818966076958475
Iter. 5: Coupled cluster CC2 energy : -109.1819658024169115
Iter. 6: Coupled cluster CC2 energy : -109.1819619045299277
Iter. 7: Coupled cluster CC2 energy : -109.1819627375174235
Iter. 8: Coupled cluster CC2 energy : -109.1819632896021659
Iter. 9: Coupled cluster CC2 energy : -109.1819631598580997
Iter. 10: Coupled cluster CC2 energy : -109.1819631855952935
Iter. 11: Coupled cluster CC2 energy : -109.1819631698266591
Iter. 12: Coupled cluster CC2 energy : -109.1819631685460052
CC2 energy converged to within 0.10D-07 is -109.181963168546
Final 2-norm of the CC vector function: 1.95870012D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6499349191
Total MP2 energy: -109.1499848449
Total CC2 energy: -109.1819631685
+--------------------------------------------+
! 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.977
Start vector guessed from diagonal
... selected element no.531
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 0.6734061685 18.3243139807
2 0.8362637203 22.7558933935
3 0.8708916771 23.6981680319
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.508557000034472
@@ 1 2 -108.345699448260845
@@ 1 3 -108.311071491405897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1667 %
Double Excitation Contribution : 13.8333 %
||T1||/||T2|| : 2.4958
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 | | -0.920159 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.107652 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.106410 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.182769 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.106408 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.182738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.185652
Printed all double excitations greater than 0.074386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7502 %
Double Excitation Contribution : 61.2498 %
||T1||/||T2|| : 0.7954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.143098 |
| 2 2 | 1 1 | 11 | | 0.411615 |
| 3 3 | 1 1 | 13 | | 0.411628 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.338996 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.584158 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.339006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.124499
Printed all double excitations greater than 0.156525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2298 %
Double Excitation Contribution : 56.7702 %
||T1||/||T2|| : 0.8726
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 | | 0.460960 |
| 3 3 | 1 1 | 13 | | -0.460962 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.511937 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.511939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.131499
Printed all double excitations greater than 0.150692
--------------------------
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 0.6153546857 16.7446527779
2 0.8703458213 23.6833145399
3 0.8784189905 23.9029966475
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.566608482850882
@@ 1 2 -108.311617347208738
@@ 1 3 -108.303544178058317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9367 %
Double Excitation Contribution (+/-): 1.3333 % / 2.7299 %
||T1||/||T2|| : 4.8591
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 | | 0.968762 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.053430 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.065329 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.083244 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.053430 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.065329 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.083244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6694 %
Double Excitation Contribution (+/-): 25.3491 % / 0.9816 %
||T1||/||T2|| : 1.6727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.226146 |
| 2 2 | 1 1 | 11 | | -0.572668 |
| 3 3 | 1 1 | 13 | | -0.572668 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.493333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.171662
Printed all double excitations greater than 0.102627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.8173 %
Double Excitation Contribution (+/-): 0.6067 % / 35.5761 %
||T1||/||T2|| : 1.3281
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 | | -0.560729 |
| 3 3 | 1 1 | 13 | | 0.560729 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.583159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.159771
Printed all double excitations greater than 0.120304
*******************************************************************************
--------------------------
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.449
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4725928945 12.8599068262
2 0.9439877060 25.6872121567
3 1.0243815799 27.8748407496
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.709370274082133
@@ 2 2 -108.237975462573814
@@ 2 3 -108.157581588596301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4779 %
Double Excitation Contribution : 18.5221 %
||T1||/||T2|| : 2.0974
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 | | 0.892530 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.111193 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.116903 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.247757 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.203418 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.149428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.180530
Printed all double excitations greater than 0.086075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0064 %
Double Excitation Contribution : 25.9936 %
||T1||/||T2|| : 1.6873
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 | | -0.811486 |
| 6 5 | 1 1 | 11 | | 0.274826 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.318897 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.292498 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.117074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.172054
Printed all double excitations greater than 0.101968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5752 %
Double Excitation Contribution : 11.4248 %
||T1||/||T2|| : 2.7844
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 | | -0.932341 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.074107 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | 0.088151 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.080489 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | 0.139786 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | 0.130335 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.155116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.188229
Printed all double excitations greater than 0.067601
*******************************************************************************
--------------------------
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.449
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3963430647 10.7850434127
2 0.9140796115 24.8733715083
3 0.9983301118 27.1659442416
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.785620103839463
@@ 2 2 -108.267883557000090
@@ 2 3 -108.183633056708032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0824 %
Double Excitation Contribution (+/-): 0.9894 % / 2.9282 %
||T1||/||T2|| : 4.9524
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 | | 0.973703 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.055801 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.054970 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.071683 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.070779 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.091196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6419 %
Double Excitation Contribution (+/-): 3.7437 % / 10.6144 %
||T1||/||T2|| : 2.4423
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 | | -0.880645 |
| 6 5 | 1 1 | 11 | | 0.205658 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.238296 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.175851 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.176732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185086
Printed all double excitations greater than 0.075784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0120 %
Double Excitation Contribution (+/-): 0.7428 % / 2.2452 %
||T1||/||T2|| : 5.6980
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 | | -0.973874 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 519 | -0.039018 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068013 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | -0.052710 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | 0.052867 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | -0.057273 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.039175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034572
*******************************************************************************
--------------------------
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.788
Start vector guessed from diagonal
... selected element no.446
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4725927610 12.8599031937
2 0.9439876428 25.6872104387
3 1.0243812871 27.8748327811
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.709370407572592
@@ 3 2 -108.237975525710269
@@ 3 3 -108.157581881432804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4779 %
Double Excitation Contribution : 18.5221 %
||T1||/||T2|| : 2.0974
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 | | 0.892530 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.149428 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.116902 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.203417 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.111194 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.247757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.180530
Printed all double excitations greater than 0.086075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0066 %
Double Excitation Contribution : 25.9934 %
||T1||/||T2|| : 1.6873
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 | | -0.811487 |
| 7 5 | 1 1 | 11 | | 0.274827 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.117073 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.292498 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.318895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.172054
Printed all double excitations greater than 0.101967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5758 %
Double Excitation Contribution : 11.4242 %
||T1||/||T2|| : 2.7845
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 | | -0.932344 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.080487 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.074096 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.130331 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.139781 |
| 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | 0.088157 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.155112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.188229
Printed all double excitations greater than 0.067600
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.743
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3963431331 10.7850452724
2 0.9140805618 24.8733973651
3 0.9983310865 27.1659707629
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.785620035495199
@@ 3 2 -108.267882606777192
@@ 3 3 -108.183632082066609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0824 %
Double Excitation Contribution (+/-): 0.9894 % / 2.9282 %
||T1||/||T2|| : 4.9524
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 | | 0.973703 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.054971 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.091197 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.055801 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.071682 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.070779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6422 %
Double Excitation Contribution (+/-): 3.7437 % / 10.6141 %
||T1||/||T2|| : 2.4423
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 | | 0.880642 |
| 7 5 | 1 1 | 11 | | -0.205658 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.176724 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.238299 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.175851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185086
Printed all double excitations greater than 0.075783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0120 %
Double Excitation Contribution (+/-): 0.7430 % / 2.2450 %
||T1||/||T2|| : 5.6980
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 | | 0.973873 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.068013 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.057274 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.052711 |
| 5 6 3 2 | 4 1 1 1 | 11 13 | (-) 542 | 0.039018 |
| 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | 0.052867 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.039193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034572
*******************************************************************************
--------------------------
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.669
Start vector guessed from diagonal
... selected element no.672
Start vector guessed from diagonal
... selected element no.600
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8708907262 23.6981421563
2 0.8786064383 23.9080973626
3 0.9580391120 26.0695703642
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.311072442317226
@@ 4 2 -108.303356730222504
@@ 4 3 -108.223924056567242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.3036 %
Double Excitation Contribution : 71.6964 %
||T1||/||T2|| : 0.6283
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 | | 0.372966 |
| 3 2 | 1 1 | 3 | | 0.373008 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.385480 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.443025 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.442982 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.385436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.106402
Printed all double excitations greater than 0.169347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6512 %
Double Excitation Contribution : 72.3488 %
||T1||/||T2|| : 0.6182
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 | | 0.368732 |
| 3 2 | 1 1 | 3 | | -0.368675 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.417811 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.417806 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.417879 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.417874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.105169
Printed all double excitations greater than 0.170116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0004
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 | 0.528519 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.464130 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.469400 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.533774 |
+=============================================================================+
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 0.8775566484 23.8795311245
2 0.8784183786 23.9029799972
3 0.9580383287 26.0695490511
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.304406520185481
@@ 4 2 -108.303544789946386
@@ 4 3 -108.223924839810820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.1980 %
Double Excitation Contribution (+/-): 0.5848 % / 39.2172 %
||T1||/||T2|| : 1.2298
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 | | 0.544044 |
| 3 2 | 1 1 | 3 | | -0.544066 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.258751 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.349577 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.349565 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.258741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.155175
Printed all double excitations greater than 0.126178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.8177 %
Double Excitation Contribution (+/-): 0.6067 % / 35.5756 %
||T1||/||T2|| : 1.3281
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 | | 0.560713 |
| 3 2 | 1 1 | 3 | | 0.560749 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.268048 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.315129 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.315105 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.268031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.159772
Printed all double excitations greater than 0.120304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0003 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9997 %
||T1||/||T2|| : 0.0018
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 | | 0.000681 |
| 2 3 | 2 1 | 6 | | 0.001067 |
| 3 2 | 1 1 | 3 | | -0.000675 |
| 3 2 | 2 1 | 4 | | -0.001058 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.562005 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.425628 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.428402 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.565208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000357
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 0.2777103131 7.5568820276
2 0.3772786613 10.2662746059
3 0.5858893128 15.9428591964
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.904252855489574
@@ 5 2 -108.804684507282701
@@ 5 3 -108.596073855699757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4715 %
Double Excitation Contribution : 2.5285 %
||T1||/||T2|| : 6.2088
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 | | -0.695614 |
| 7 3 | 1 1 | 16 | | 0.695614 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.037196 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.043149 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.043149 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.037196 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.045760 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.045760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5740 %
Double Excitation Contribution : 3.4260 %
||T1||/||T2|| : 5.3093
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 | | 0.625214 |
| 6 2 | 1 1 | 13 | | -0.529052 |
| 7 3 | 1 1 | 16 | | -0.529052 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.058452 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.063665 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.063665 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.037101 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.037101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196544
Printed all double excitations greater than 0.037019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5363 %
Double Excitation Contribution : 6.4637 %
||T1||/||T2|| : 3.8041
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 | | 0.224076 |
| 5 1 | 1 2 | 7 | | 0.811433 |
| 6 2 | 1 1 | 13 | | 0.315287 |
| 7 3 | 1 1 | 16 | | 0.315287 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.108860 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.112285 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.112285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193428
Printed all double excitations greater than 0.050848
*******************************************************************************
--------------------------
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 0.1531209914 4.1666341271
2 0.2030135594 5.5242799651
3 0.4015270309 10.9261063081
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.028842177162787
@@ 5 2 -108.978949609129089
@@ 5 3 -108.780436137661709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4496 %
Double Excitation Contribution (+/-): 0.1961 % / 0.3543 %
||T1||/||T2|| : 13.4423
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 | | 0.697440 |
| 7 3 | 1 1 | 16 | | 0.697440 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.016591 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.016144 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.016591 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.016144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4213 %
Double Excitation Contribution (+/-): 0.1467 % / 0.4321 %
||T1||/||T2|| : 13.1068
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 | | 0.700860 |
| 7 3 | 1 1 | 16 | | -0.700860 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.017005 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.018090 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.018090 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.017005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6361 %
Double Excitation Contribution (+/-): 0.4563 % / 0.9077 %
||T1||/||T2|| : 8.5040
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 | | 0.980088 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045458 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045458 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037320 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023357
*******************************************************************************
--------------------------
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 0.2417823742 6.5792330793
2 0.4854870042 13.2107734002
3 0.7412545201 20.1705615437
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.940180794356181
@@ 6 2 -108.696476164348212
@@ 6 3 -108.440708648451164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2867 %
Double Excitation Contribution : 5.7133 %
||T1||/||T2|| : 4.0624
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 | | 0.964776 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.088625 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.128994 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.048391 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6517 %
Double Excitation Contribution : 2.3483 %
||T1||/||T2|| : 6.4485
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 | | 0.978118 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.034667 |
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.041806 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.039625 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.035679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197638
Printed all double excitations greater than 0.030649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1931 %
Double Excitation Contribution : 17.8069 %
||T1||/||T2|| : 2.1484
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 | | 0.876157 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093742 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.293439 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.199814 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.181321
Printed all double excitations greater than 0.084396
*******************************************************************************
--------------------------
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 0.2030709154 5.5258407009
2 0.4347314151 11.8296435635
3 0.7178887782 19.5347473643
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.978892253144323
@@ 6 2 -108.747231753479241
@@ 6 3 -108.464074390320349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4528 %
Double Excitation Contribution (+/-): 0.4914 % / 1.0558 %
||T1||/||T2|| : 7.9769
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 | | 0.983732 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.032654 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.029848 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041174 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.027632 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052605 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3508 %
Double Excitation Contribution (+/-): 0.1472 % / 0.5021 %
||T1||/||T2|| : 12.3706
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 | | 0.980474 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017751 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.017605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8233 %
Double Excitation Contribution (+/-): 0.5392 % / 2.6375 %
||T1||/||T2|| : 5.5208
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 | | 0.956794 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.051957 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.049664 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.101174 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.049734 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035647
*******************************************************************************
--------------------------
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 0.2417823742 6.5792330793
2 0.4854870042 13.2107734002
3 0.7412545201 20.1705615437
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.940180794356195
@@ 7 2 -108.696476164348212
@@ 7 3 -108.440708648451164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2867 %
Double Excitation Contribution : 5.7133 %
||T1||/||T2|| : 4.0624
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 | | 0.964776 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.088625 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107253 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.048391 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.128994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6517 %
Double Excitation Contribution : 2.3483 %
||T1||/||T2|| : 6.4485
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 | | 0.978118 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.034667 |
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.035679 |
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.041806 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.039625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197638
Printed all double excitations greater than 0.030649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1931 %
Double Excitation Contribution : 17.8069 %
||T1||/||T2|| : 2.1484
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 | | 0.876157 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093742 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.199814 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.293439 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.181321
Printed all double excitations greater than 0.084396
*******************************************************************************
--------------------------
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 0.2030709154 5.5258407009
2 0.4347314151 11.8296435635
3 0.7178887782 19.5347473643
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.978892253144323
@@ 7 2 -108.747231753479241
@@ 7 3 -108.464074390320349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4528 %
Double Excitation Contribution (+/-): 0.4914 % / 1.0558 %
||T1||/||T2|| : 7.9769
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 | | 0.983732 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.032654 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.029848 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041274 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052605 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.027632 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3508 %
Double Excitation Contribution (+/-): 0.1472 % / 0.5021 %
||T1||/||T2|| : 12.3706
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 | | 0.980474 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.017605 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8233 %
Double Excitation Contribution (+/-): 0.5392 % / 2.6375 %
||T1||/||T2|| : 5.5208
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 | | 0.956794 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.051957 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.049734 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.101174 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.049664 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035647
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 3
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 0.2479613665 6.7473720119
2 0.2777102257 7.5568796496
3 1.1236615286 30.5763855760
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.934001802088829
@@ 8 2 -108.904252942879623
@@ 8 3 -108.058301639969542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0269 %
Double Excitation Contribution : 1.9731 %
||T1||/||T2|| : 7.0486
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 | | 0.697056 |
| 7 2 | 1 1 | 3 | | -0.697055 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.036970 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.035521 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.035522 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.036970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4715 %
Double Excitation Contribution : 2.5285 %
||T1||/||T2|| : 6.2088
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 | | 0.695614 |
| 7 2 | 1 1 | 3 | | 0.695613 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.034405 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.039734 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.039734 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.034405 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.045760 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.045760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0938 %
Double Excitation Contribution : 10.9062 %
||T1||/||T2|| : 2.8582
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 | | 0.664277 |
| 7 2 | 2 1 | 4 | | 0.664252 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.113759 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.132649 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.132645 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.113764 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.070944 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.070945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.188779
Printed all double excitations greater than 0.066049
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 3
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 0.2030055004 5.5240606680
2 0.2425715841 6.6007085743
3 1.1171554567 30.3993463534
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.978957668150116
@@ 8 2 -108.939391584409790
@@ 8 3 -108.064807711886033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4209 %
Double Excitation Contribution (+/-): 0.1468 % / 0.4323 %
||T1||/||T2|| : 13.1032
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 | | 0.700859 |
| 7 2 | 1 1 | 3 | | 0.700859 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.016235 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.018875 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.018875 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.016235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2180 %
Double Excitation Contribution (+/-): 0.1755 % / 0.6065 %
||T1||/||T2|| : 11.2642
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 | | -0.701197 |
| 7 2 | 1 1 | 3 | | 0.701197 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.021249 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.021249 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.022633 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.022633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1331 %
Double Excitation Contribution (+/-): 0.5536 % / 2.3133 %
||T1||/||T2|| : 5.8207
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 | | 0.692425 |
| 7 2 | 2 1 | 4 | | 0.692425 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.051440 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.061121 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.061121 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.051440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033864
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 : -109.1819631685460052
Iter. 1: Coupled cluster CCSD energy : -108.9786524467866542
Iter. 2: Coupled cluster CCSD energy : -109.0547593072771946
Iter. 3: Coupled cluster CCSD energy : -109.0614428702963039
Iter. 4: Coupled cluster CCSD energy : -109.0697653583181364
Iter. 5: Coupled cluster CCSD energy : -109.0718730534203758
Iter. 6: Coupled cluster CCSD energy : -109.0724154125213232
Iter. 7: Coupled cluster CCSD energy : -109.0725945908230869
Iter. 8: Coupled cluster CCSD energy : -109.0726210557083391
Iter. 9: Coupled cluster CCSD energy : -109.0726130739762425
Iter. 10: Coupled cluster CCSD energy : -109.0726162191709534
Iter. 11: Coupled cluster CCSD energy : -109.0726124161593162
Iter. 12: Coupled cluster CCSD energy : -109.0726128287150942
Iter. 13: Coupled cluster CCSD energy : -109.0726123894250605
Iter. 14: Coupled cluster CCSD energy : -109.0726122249032812
Iter. 15: Coupled cluster CCSD energy : -109.0726120958272958
Iter. 16: Coupled cluster CCSD energy : -109.0726120817555227
Iter. 17: Coupled cluster CCSD energy : -109.0726120799085237
CCSD energy converged to within 0.10D-07 is -109.072612079909
Final 2-norm of the CC vector function: 1.63298732D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6499349191
Total RSTAR energy: -109.1819631685
Total CCSD energy: -109.0726120799
+--------------------------------------------+
! 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
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970258023 8.0824832271
2 0.3639112532 9.9025289299
3 0.4406319301 11.9902047449
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.775586277591643
@@ 1 2 -108.708700826679518
@@ 1 3 -108.631980149815902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5449 %
Double Excitation Contribution : 99.4551 %
||T1||/||T2|| : 0.0740
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 | | -0.046305 |
| 3 3 | 1 1 | 13 | | -0.046305 |
| 5 5 | 1 1 | 15 | | 0.027538 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.397460 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.397460 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.763770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.014763
Printed all double excitations greater than 0.199454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9025 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 | 0.285321 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570638 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285318 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285318 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570636 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
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 : 11.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0872 %
Double Excitation Contribution : 99.9128 %
||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 | | -0.020121 |
| 3 3 | 1 1 | 13 | | 0.020121 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.694639 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.694636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.005905
Printed all double excitations greater than 0.199913
--------------------------
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 6.27016748D-01 4.66178497D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 6.27016748D-01-4.66178497D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.57403176
2 0.62701675
3 0.62701675
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00466178
3 -0.00466178
==== 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 0.2957929114 8.0489345589
2 0.4866916604 13.2435537627
3 0.4939739330 13.4417144794
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.776819168499500
@@ 1 2 -108.585920419515119
@@ 1 3 -108.578638146950453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0934 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8618 %
||T1||/||T2|| : 0.0306
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 | | -0.021160 |
| 3 3 | 1 1 | 13 | | 0.021160 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.985212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.006113
Printed all double excitations greater than 0.199907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3990 %
Double Excitation Contribution (+/-): 11.6552 % / 84.9458 %
||T1||/||T2|| : 0.1876
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 | | 0.126513 |
| 3 3 | 1 1 | 13 | | -0.126513 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.224686 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.224686 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.872128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.036873
Printed all double excitations greater than 0.196572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3273 %
Double Excitation Contribution (+/-): 76.5556 % / 18.1172 %
||T1||/||T2|| : 0.2372
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 | | 0.080324 |
| 3 3 | 1 1 | 13 | | 0.080324 |
| 5 5 | 1 1 | 15 | | 0.195733 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.229951 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.284299 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.229951 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.284299 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.805349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.046162
Printed all double excitations greater than 0.194600
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3803580186 10.3500681811
2 0.4901118101 13.3366207699
3 0.5215602945 14.1923775622
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.692254061321179
@@ 2 2 -108.582500269829524
@@ 2 3 -108.551051785412966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2492 %
Double Excitation Contribution : 72.7508 %
||T1||/||T2|| : 0.6120
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 | | 0.514110 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.645341 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.189631 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.104402
Printed all double excitations greater than 0.170588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0389 %
Double Excitation Contribution : 80.9611 %
||T1||/||T2|| : 0.4849
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 | | 0.432426 |
+-----------------------------------------------------------------------------+
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.730701 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.411045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.087267
Printed all double excitations greater than 0.179957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6108 %
Double Excitation Contribution : 48.3892 %
||T1||/||T2|| : 1.0328
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 | | 0.713425 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.224067 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.365690 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.146144 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.200152 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.349641 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.162194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.143681
Printed all double excitations greater than 0.139125
*******************************************************************************
--------------------------
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 0.3631607977 9.8821079964
2 0.3722433335 10.1292563681
3 0.4342284383 11.8159568705
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.709451282200931
@@ 2 2 -108.700368746385180
@@ 2 3 -108.638383641570286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4135 %
Double Excitation Contribution (+/-): 8.7540 % / 89.8325 %
||T1||/||T2|| : 0.1197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.095425 |
| 2 1 | 2 2 | 4 | | -0.024015 |
| 6 5 | 1 1 | 11 | | -0.059818 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.620275 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.288480 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.678692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.023778
Printed all double excitations greater than 0.198581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8501 %
Double Excitation Contribution (+/-): 3.5551 % / 12.5947 %
||T1||/||T2|| : 2.2786
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 | | 0.908605 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.245580 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.183527 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.225214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.183139
Printed all double excitations greater than 0.080374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.2215 %
Double Excitation Contribution (+/-): 25.5461 % / 26.2324 %
||T1||/||T2|| : 0.9650
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 | | 0.688952 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.497873 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.383305 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.289267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.138883
Printed all double excitations greater than 0.143915
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3803580186 10.3500681809
2 0.4901118101 13.3366207694
3 0.5215602947 14.1923775685
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.692254061330658
@@ 3 2 -108.582500269848126
@@ 3 3 -108.551051785179425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2492 %
Double Excitation Contribution : 72.7508 %
||T1||/||T2|| : 0.6120
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 | | 0.514110 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189631 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.645341 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.104402
Printed all double excitations greater than 0.170588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0389 %
Double Excitation Contribution : 80.9611 %
||T1||/||T2|| : 0.4849
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 | | 0.432426 |
+-----------------------------------------------------------------------------+
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.411032 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.730714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.087267
Printed all double excitations greater than 0.179957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6108 %
Double Excitation Contribution : 48.3892 %
||T1||/||T2|| : 1.0328
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 | | 0.713425 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.200151 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.146125 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.365672 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.224063 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.162212 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.349659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.143681
Printed all double excitations greater than 0.139125
*******************************************************************************
--------------------------
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 0.3631607973 9.8821079862
2 0.3722433339 10.1292563780
3 0.4342284397 11.8159569073
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.709451282576381
@@ 3 2 -108.700368746022534
@@ 3 3 -108.638383640217114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4135 %
Double Excitation Contribution (+/-): 8.7540 % / 89.8325 %
||T1||/||T2|| : 0.1197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.095425 |
| 3 1 | 2 2 | 4 | | 0.024015 |
| 7 5 | 1 1 | 11 | | 0.059819 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.620284 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.288480 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.678683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.023779
Printed all double excitations greater than 0.198581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8501 %
Double Excitation Contribution (+/-): 3.5551 % / 12.5947 %
||T1||/||T2|| : 2.2786
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 | | 0.908605 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.225210 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.245583 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.183527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.183139
Printed all double excitations greater than 0.080374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.2215 %
Double Excitation Contribution (+/-): 25.5461 % / 26.2324 %
||T1||/||T2|| : 0.9650
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 | | 0.688952 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.383282 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.497873 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.289290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.138883
Printed all double excitations greater than 0.143915
*******************************************************************************
--------------------------
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 0.3639110836 9.9025243144
2 0.4406319366 11.9902049216
3 0.4453702735 12.1191416267
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.708700996296031
@@ 4 2 -108.631980143325052
@@ 4 3 -108.627241806453569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9025 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 | 0.495505 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495505 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495508 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
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 : 11.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0440 %
Double Excitation Contribution : 99.9560 %
||T1||/||T2|| : 0.0210
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 | | -0.014303 |
| 3 2 | 1 1 | 3 | | -0.014303 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.467295 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.521057 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.521057 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.467295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.004198
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6634 %
Double Excitation Contribution : 98.3366 %
||T1||/||T2|| : 0.1301
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 | | 0.088309 |
| 3 2 | 1 1 | 3 | | 0.088308 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.213527 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.488168 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.436488 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.436488 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.488171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.025794
Printed all double excitations greater than 0.198330
*******************************************************************************
--------------------------
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 0.2957929499 8.0489356053
2 0.3559164252 9.6849785935
3 0.4649733299 12.6525679284
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.776819130045268
@@ 4 2 -108.716695654679668
@@ 4 3 -108.607638749969325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0934 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8618 %
||T1||/||T2|| : 0.0306
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 | | 0.021159 |
| 3 2 | 1 1 | 3 | | 0.021159 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491446 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493767 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493767 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.006113
Printed all double excitations greater than 0.199907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3205 %
Double Excitation Contribution (+/-): 0.1057 % / 99.5738 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.039451 |
| 3 2 | 1 1 | 3 | | -0.039451 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.487206 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.496176 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496177 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.011322
Printed all double excitations greater than 0.199679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8914 %
Double Excitation Contribution (+/-): 8.2244 % / 87.8842 %
||T1||/||T2|| : 0.2012
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 | | -0.134538 |
| 3 2 | 1 1 | 3 | | 0.134537 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.336238 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.414553 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.412732 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.412731 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.414557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
Printed all single excitations greater than 0.039453
Printed all double excitations greater than 0.196070
*******************************************************************************
--------------------------
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 0.2154197030 5.8618683060
2 0.3435288496 9.3478955144
3 0.6470797000 17.6079343305
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.857192376863352
@@ 5 2 -108.729083230280580
@@ 5 3 -108.425532379934623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8191 %
Double Excitation Contribution : 4.1809 %
||T1||/||T2|| : 4.7873
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 | | -0.688976 |
| 7 3 | 1 1 | 16 | | 0.688976 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.078074 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.078074 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.042730 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063169 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.042730 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.063169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9133 %
Double Excitation Contribution : 4.0867 %
||T1||/||T2|| : 4.8445
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 | | 0.671114 |
| 6 2 | 1 1 | 13 | | -0.495100 |
| 7 3 | 1 1 | 16 | | -0.495100 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.065762 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.049179 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.045402 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045402 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.049179 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.051341 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.051341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195871
Printed all double excitations greater than 0.040431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8905 %
Double Excitation Contribution : 9.1095 %
||T1||/||T2|| : 3.1587
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 | | 0.289557 |
| 5 1 | 1 2 | 7 | | 0.692134 |
| 6 2 | 1 1 | 13 | | 0.379891 |
| 7 3 | 1 1 | 16 | | 0.379891 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.111915 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104098 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104098 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062197 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.108140 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062197 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.108140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
*******************************************************************************
--------------------------
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 0.0603516630 1.6422522891
2 0.1347014789 3.6654136956
3 0.3612199780 9.8292956053
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.012260416926509
@@ 5 2 -108.937910601023489
@@ 5 3 -108.711392101923408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5102 %
Double Excitation Contribution (+/-): 0.1387 % / 0.3511 %
||T1||/||T2|| : 14.2541
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 | | 0.697086 |
| 7 3 | 1 1 | 16 | | 0.697086 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.006246 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.003580 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003156 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003156 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.006246 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003580 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007373 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007373 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.008560 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004640 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.008560 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004640 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004478 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004070 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005648 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005380 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003776 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.006547 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.005312 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004183 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003946 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003432 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003776 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.010612 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005312 |
| 6 3 2 3 | 1 1 1 1 | 13 13 | (+) 289 | 0.003247 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005653 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.006547 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.004994 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004478 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.004070 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005648 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005380 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010880 |
| 5 5 1 5 | 4 2 1 1 | 4 16 | (+) 349 | 0.003247 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003525 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.004994 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005932 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005932 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004183 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003946 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003432 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003200 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007484 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003657 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004831 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.002941 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004831 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011256 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.006194 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011256 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004239 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003308 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002939 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003310 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005129 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003767 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007560 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006504 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003084 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.005704 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012093 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013739 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002982 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004390 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012093 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003084 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003144 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007919 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003019 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004275 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003200 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007484 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011256 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004831 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.002941 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003657 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011256 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.006194 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004239 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003308 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002939 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004831 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003310 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005129 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003767 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007560 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005704 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006504 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012093 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003084 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013739 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002982 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012093 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003084 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007919 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004390 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003144 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003019 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004275 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.010612 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005653 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003525 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.002799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.0737 % / 0.4996 %
||T1||/||T2|| : 13.1684
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 | | 0.700764 |
| 7 3 | 1 1 | 16 | | -0.700764 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.021705 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.021705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9076 %
Double Excitation Contribution (+/-): 0.1644 % / 0.9280 %
||T1||/||T2|| : 9.5153
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 | | 0.977260 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036880 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020904
*******************************************************************************
--------------------------
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 0.2091659271 5.6916944052
2 0.4208732594 11.4525439662
3 0.6222306966 16.9317585528
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.863446152834655
@@ 6 2 -108.651738820472957
@@ 6 3 -108.450381383294570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4850 %
Double Excitation Contribution : 5.5150 %
||T1||/||T2|| : 4.1391
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 | | 0.966727 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073496 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.133282 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.075440 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1073 %
Double Excitation Contribution : 3.8927 %
||T1||/||T2|| : 4.9688
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 | | 0.967729 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044959 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.071852 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.049781 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.043102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196069
Printed all double excitations greater than 0.039460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4918 %
Double Excitation Contribution : 50.5082 %
||T1||/||T2|| : 0.9899
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 | | 0.677113 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.531018 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.188768 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.367224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.140701
Printed all double excitations greater than 0.142138
*******************************************************************************
--------------------------
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 0.1626564646 4.4261075523
2 0.3679329420 10.0119646485
3 0.6289161774 17.1136797400
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.909955615315965
@@ 6 2 -108.704679137898353
@@ 6 3 -108.443695902473493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8729 %
Double Excitation Contribution (+/-): 0.1607 % / 0.9664 %
||T1||/||T2|| : 9.3660
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 | | 0.986560 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021839 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031013 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.027296 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.045223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1443 %
Double Excitation Contribution (+/-): 0.0929 % / 0.7628 %
||T1||/||T2|| : 10.7638
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 | | 0.979421 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021109 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.027809 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.018913 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018609 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8126 %
Double Excitation Contribution (+/-): 2.1892 % / 29.9983 %
||T1||/||T2|| : 1.4515
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 | | 0.807454 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.269998 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.138290 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.425732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.164697
Printed all double excitations greater than 0.113468
*******************************************************************************
--------------------------
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 0.2091659271 5.6916944052
2 0.4208732594 11.4525439662
3 0.6222306966 16.9317585528
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.863446152834655
@@ 7 2 -108.651738820472957
@@ 7 3 -108.450381383294570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4850 %
Double Excitation Contribution : 5.5150 %
||T1||/||T2|| : 4.1391
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 | | 0.966727 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073496 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.075440 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.133282 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1073 %
Double Excitation Contribution : 3.8927 %
||T1||/||T2|| : 4.9688
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 | | 0.967729 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044959 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.071852 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.049781 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.043102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196069
Printed all double excitations greater than 0.039460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4918 %
Double Excitation Contribution : 50.5082 %
||T1||/||T2|| : 0.9899
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 | | 0.677113 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.188768 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.531018 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.367224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.140701
Printed all double excitations greater than 0.142138
*******************************************************************************
--------------------------
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 0.1626564646 4.4261075523
2 0.3679329420 10.0119646485
3 0.6289161774 17.1136797400
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.909955615315965
@@ 7 2 -108.704679137898353
@@ 7 3 -108.443695902473493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8729 %
Double Excitation Contribution (+/-): 0.1607 % / 0.9664 %
||T1||/||T2|| : 9.3660
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 | | 0.986560 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021839 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.045223 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.027296 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1443 %
Double Excitation Contribution (+/-): 0.0929 % / 0.7628 %
||T1||/||T2|| : 10.7638
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 | | 0.979421 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021109 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.027809 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.018913 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018609 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.021354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8126 %
Double Excitation Contribution (+/-): 2.1892 % / 29.9983 %
||T1||/||T2|| : 1.4515
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 | | 0.807454 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.138290 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.269998 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.425732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.164697
Printed all double excitations greater than 0.113468
*******************************************************************************
--------------------------
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 0.1932081440 5.2574610395
2 0.2154197271 5.8618689599
3 0.9304394740 25.3185460098
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.879403935886671
@@ 8 2 -108.857192352831007
@@ 8 3 -108.142172605957100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3290 %
Double Excitation Contribution : 2.6710 %
||T1||/||T2|| : 6.0365
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 | | 0.694140 |
| 7 2 | 1 1 | 3 | | -0.694140 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.038707 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.036138 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.036138 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.038707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.032686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8189 %
Double Excitation Contribution : 4.1811 %
||T1||/||T2|| : 4.7872
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 | | 0.688976 |
| 7 2 | 1 1 | 3 | | 0.688976 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.045189 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.045189 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.042757 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.063165 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.042757 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.063165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5409 %
Double Excitation Contribution : 99.4591 %
||T1||/||T2|| : 0.0737
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 | | 0.018808 |
| 7 2 | 1 1 | 3 | | 0.018800 |
| 8 1 | 1 2 | 2 | | 0.067142 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.650769 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.651107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.014710
Printed all double excitations greater than 0.199458
*******************************************************************************
--------------------------
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 0.1347008122 3.6653955534
2 0.1734056038 4.7186065097
3 0.7251411812 19.7320952894
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.937911267737590
@@ 8 2 -108.899206476090242
@@ 8 3 -108.347470898661484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.0737 % / 0.4997 %
||T1||/||T2|| : 13.1682
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 | | 0.700764 |
| 7 2 | 1 1 | 3 | | 0.700764 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016345 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.0891 % / 0.8908 %
||T1||/||T2|| : 10.0526
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 | | -0.700149 |
| 7 2 | 1 1 | 3 | | 0.700149 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.020487 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.020487 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.020911 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.031237 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.020911 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.031237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4752 %
Double Excitation Contribution (+/-): 0.4271 % / 98.0977 %
||T1||/||T2|| : 0.1224
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 | | 0.042284 |
| 8 1 | 1 2 | 2 | | -0.112229 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.687798 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.687798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.024292
Printed all double excitations greater than 0.198519
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 : -109.0726120799085237
Iter. 1: Coupled cluster CC3 energy : -109.1208931107162954
Iter. 2: Coupled cluster CC3 energy : -109.1063963050073511
Iter. 3: Coupled cluster CC3 energy : -109.1080379614283800
Iter. 4: Coupled cluster CC3 energy : -109.1088913264921416
Iter. 5: Coupled cluster CC3 energy : -109.1092715283556487
Iter. 6: Coupled cluster CC3 energy : -109.1095205496770575
Iter. 7: Coupled cluster CC3 energy : -109.1096199616879971
Iter. 8: Coupled cluster CC3 energy : -109.1096323658106968
Iter. 9: Coupled cluster CC3 energy : -109.1096327253548708
Iter. 10: Coupled cluster CC3 energy : -109.1096324738450249
Iter. 11: Coupled cluster CC3 energy : -109.1096327913032269
Iter. 12: Coupled cluster CC3 energy : -109.1096327492436302
Iter. 13: Coupled cluster CC3 energy : -109.1096328156636730
Iter. 14: Coupled cluster CC3 energy : -109.1096328338653763
Iter. 15: Coupled cluster CC3 energy : -109.1096328468000678
Iter. 16: Coupled cluster CC3 energy : -109.1096328565203919
CC3 energy converged to within 0.10D-07 is -109.109632856520
Final 2-norm of the CC vector function: 2.02223302D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6499349191
Total RSTAR energy: -109.0726120799
Total CC3 energy: -109.1096328565
+--------------------------------------------+
! 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= 0.440632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2411975509 6.5633192283
2 0.3181927819 8.6584660422
3 0.3774976498 10.2722335876
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.868435305609324
@@ 1 2 -108.791440074579924
@@ 1 3 -108.732135206699709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3999 %
Double Excitation Contribution : 99.6001 %
||T1||/||T2|| : 0.0634
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 | | -0.041420 |
| 3 3 | 1 1 | 13 | | -0.041420 |
| 5 5 | 1 1 | 15 | | 0.012773 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398551 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398551 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.012648
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6585 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 | 0.285201 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570398 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285201 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285200 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570397 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
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 : 10.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1838 %
Double Excitation Contribution : 99.8162 %
||T1||/||T2|| : 0.0429
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 | | 0.028343 |
| 2 2 | 2 1 | 12 | | -0.008594 |
| 3 3 | 1 1 | 13 | | -0.028343 |
| 3 3 | 2 1 | 14 | | 0.008594 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.280555 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.280555 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.600011 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.600011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.008575
Printed all double excitations greater than 0.199816
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= 0.377498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242883 6.609171
2 0.319697 8.699391
3 0.379711 10.332450
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= 0.379711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242825 6.607614
2 0.319645 8.697982
3 0.379636 10.330429
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.729996554991899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4048 %
Double Excitation Contribution : 99.5952 %
||T1||/||T2|| : 0.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.041636 |
| 3 3 | 1 1 | 13 | | -0.041636 |
| 5 5 | 1 1 | 15 | | 0.013247 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398606 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398606 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.012725
Printed all double excitations greater than 0.199595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6980 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 | 0.285207 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570401 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285207 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285203 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570392 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
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 : 10.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1826 %
Double Excitation Contribution : 99.8174 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.028292 |
| 3 3 | 1 1 | 13 | | -0.028292 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.277411 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.277412 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.603337 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.603337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.008545
Printed all double excitations greater than 0.199817
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= 0.319645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244381 6.649941
2 0.321020 8.735393
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= 0.321020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244347 6.649011
2 0.320989 8.734550
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.788644036701868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4092 %
Double Excitation Contribution : 99.5908 %
||T1||/||T2|| : 0.0641
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 | | -0.041822 |
| 3 3 | 1 1 | 13 | | -0.041822 |
| 5 5 | 1 1 | 15 | | 0.013714 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398664 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398664 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.012794
Printed all double excitations greater than 0.199590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7346 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 | 0.285211 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570404 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285211 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285206 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570394 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
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= 0.244347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246228 6.700215
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246200 6.699450
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.863432589602098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4144 %
Double Excitation Contribution : 99.5856 %
||T1||/||T2|| : 0.0645
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 | | -0.042038 |
| 3 3 | 1 1 | 13 | | -0.042038 |
| 5 5 | 1 1 | 15 | | 0.014242 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398735 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398735 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.012875
Printed all double excitations greater than 0.199585
--------------------------
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= 0.493974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2423917284 6.5958144502
2 0.4180103487 11.3746402034
3 0.4213198012 11.4646949864
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.867241128141558
@@ 1 2 -108.691622507777183
@@ 1 3 -108.688313055295680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0942 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8609 %
||T1||/||T2|| : 0.0307
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 | | -0.021379 |
| 3 3 | 1 1 | 13 | | 0.021379 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006139
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4794 %
Double Excitation Contribution (+/-): 12.3962 % / 86.1244 %
||T1||/||T2|| : 0.1225
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 | | 0.082104 |
| 2 2 | 2 1 | 12 | | -0.024986 |
| 3 3 | 1 1 | 13 | | -0.082104 |
| 3 3 | 2 1 | 14 | | 0.024986 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.235117 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.235117 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.877449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.024326
Printed all double excitations greater than 0.198515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1238 %
Double Excitation Contribution (+/-): 76.1636 % / 20.7126 %
||T1||/||T2|| : 0.1796
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 | | 0.035538 |
| 3 3 | 1 1 | 13 | | 0.035538 |
| 5 5 | 1 1 | 15 | | 0.165745 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.240787 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.300414 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.240787 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.300414 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.795557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.035348
Printed all double excitations greater than 0.196851
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= 0.421320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244351 6.649122
2 0.420580 11.444574
3 0.424096 11.540248
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= 0.424096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244277 6.647124
2 0.420485 11.441973
3 0.423993 11.537443
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= 0.423993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244280 6.647198
2 0.420488 11.442065
3 0.423997 11.537542
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 -108.685635967717488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0942 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8610 %
||T1||/||T2|| : 0.0307
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 | | -0.021380 |
| 3 3 | 1 1 | 13 | | 0.021380 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006139
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5343 %
Double Excitation Contribution (+/-): 12.3668 % / 86.0989 %
||T1||/||T2|| : 0.1248
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 | | 0.083707 |
| 2 2 | 2 1 | 12 | | -0.025152 |
| 3 3 | 1 1 | 13 | | -0.083707 |
| 3 3 | 2 1 | 14 | | 0.025152 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.234722 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.234722 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.877393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.024773
Printed all double excitations greater than 0.198460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1822 %
Double Excitation Contribution (+/-): 76.1429 % / 20.6749 %
||T1||/||T2|| : 0.1813
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 | | 0.036924 |
| 3 3 | 1 1 | 13 | | 0.036924 |
| 5 5 | 1 1 | 15 | | 0.166836 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.240595 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.300206 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.240595 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.300206 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.795582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.035678
Printed all double excitations greater than 0.196792
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= 0.420488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244373 6.649719
2 0.420609 11.445348
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= 0.420609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244370 6.649633
2 0.420605 11.445241
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.689027965529306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0943 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8609 %
||T1||/||T2|| : 0.0307
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 | | -0.021383 |
| 3 3 | 1 1 | 13 | | 0.021383 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006140
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5362 %
Double Excitation Contribution (+/-): 12.3673 % / 86.0965 %
||T1||/||T2|| : 0.1249
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 | | 0.083762 |
| 2 2 | 2 1 | 12 | | -0.025159 |
| 3 3 | 1 1 | 13 | | -0.083762 |
| 3 3 | 2 1 | 14 | | 0.025159 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.234725 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.234725 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.877378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.024789
Printed all double excitations greater than 0.198458
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248736 6.768445
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248633 6.765651
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248636 6.765717
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.860997326742179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0942 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8611 %
||T1||/||T2|| : 0.0307
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 | | -0.021373 |
| 3 3 | 1 1 | 13 | | 0.021373 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006138
Printed all double excitations greater than 0.199906
*******************************************************************************
--------------------------
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= 0.521560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3093939948 8.4190388645
2 0.4186476254 11.3919813839
3 0.4898829053 13.3303919540
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.800238861730634
@@ 2 2 -108.690985231100058
@@ 2 3 -108.619749951219760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7513 %
Double Excitation Contribution : 88.2487 %
||T1||/||T2|| : 0.3649
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 | | 0.335054 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.693064 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213193 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.561476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.068560
Printed all double excitations greater than 0.187882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5551 %
Double Excitation Contribution : 97.4449 %
||T1||/||T2|| : 0.1619
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 | | 0.154905 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.399193 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.830226 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.263410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.031969
Printed all double excitations greater than 0.197428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.5886 %
Double Excitation Contribution : 36.4114 %
||T1||/||T2|| : 1.3215
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 | | 0.791360 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.289398 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.248757 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.238783 |
| 8 7 1 1 | 1 2 2 2 | 2 5 | 734 | -0.158109 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.123008 |
| 7 5 2 3 | 2 2 1 1 | 4 9 | 772 | 0.130791 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.183666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.159485
Printed all double excitations greater than 0.120684
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= 0.489883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310700 8.454589
2 0.419934 11.426999
3 0.490428 13.345215
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= 0.490428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310676 8.453916
2 0.419913 11.426413
3 0.490426 13.345162
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.619207170863092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9044 %
Double Excitation Contribution : 88.0956 %
||T1||/||T2|| : 0.3676
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 | | 0.337281 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.692642 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212870 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.560853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.069006
Printed all double excitations greater than 0.187719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6305 %
Double Excitation Contribution : 97.3695 %
||T1||/||T2|| : 0.1644
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 | | 0.157284 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.397570 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.830066 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.264660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.032437
Printed all double excitations greater than 0.197352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.7905 %
Double Excitation Contribution : 36.2095 %
||T1||/||T2|| : 1.3273
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 | | 0.792673 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.288871 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.243732 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.238470 |
| 8 7 1 1 | 1 2 2 2 | 2 5 | 734 | -0.157965 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.123185 |
| 7 5 2 3 | 2 2 1 1 | 4 9 | 772 | 0.131113 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.184242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.159738
Printed all double excitations greater than 0.120349
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= 0.419913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313445 8.529261
2 0.422651 11.500919
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= 0.422651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313342 8.526462
2 0.422549 11.498130
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= 0.422549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313346 8.526573
2 0.422552 11.498234
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.687080522034179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2289 %
Double Excitation Contribution : 87.7711 %
||T1||/||T2|| : 0.3733
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 | | 0.341956 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.691754 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212250 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.559464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.069940
Printed all double excitations greater than 0.187372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7967 %
Double Excitation Contribution : 97.2033 %
||T1||/||T2|| : 0.1696
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 | | 0.162412 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.394119 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.829669 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.267341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.033446
Printed all double excitations greater than 0.197184
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317297 8.634104
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317162 8.630421
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317167 8.630552
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.792465885287655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7032 %
Double Excitation Contribution : 87.2968 %
||T1||/||T2|| : 0.3815
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 | | 0.348673 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.690487 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211395 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.557353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.071283
Printed all double excitations greater than 0.186866
*******************************************************************************
--------------------------
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= 0.434228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858669515 7.7788354503
2 0.3190187409 8.6809415281
3 0.3894488343 10.5974418589
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.823765905016984
@@ 2 2 -108.790614115646321
@@ 2 3 -108.720184022268995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2590 %
Double Excitation Contribution (+/-): 8.3140 % / 89.4270 %
||T1||/||T2|| : 0.1520
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 | | 0.085293 |
| 6 5 | 1 1 | 11 | | -0.118724 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624463 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280452 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.030060
Printed all double excitations greater than 0.197728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0245 %
Double Excitation Contribution (+/-): 22.3146 % / 40.6609 %
||T1||/||T2|| : 0.7668
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 | | 0.603946 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.191347 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.466447 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.509777 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.302776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.121696
Printed all double excitations greater than 0.158714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3634 %
Double Excitation Contribution (+/-): 4.1072 % / 53.5294 %
||T1||/||T2|| : 0.8573
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 | | 0.644780 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.358687 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.196618 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.166541 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.590860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.130174
Printed all double excitations greater than 0.151838
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= 0.389449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287649 7.827333
2 0.320923 8.732762
3 0.347614 9.459060
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= 0.347614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289251 7.870930
2 0.322621 8.778966
3 0.349213 9.502574
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= 0.349213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289190 7.869266
2 0.322579 8.777815
3 0.349153 9.500939
Converged root to diff. 0.000060 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.760479755855428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1507 %
Double Excitation Contribution (+/-): 8.2984 % / 89.5509 %
||T1||/||T2|| : 0.1483
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 | | 0.085883 |
| 6 5 | 1 1 | 11 | | -0.113626 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624749 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280233 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.029330
Printed all double excitations greater than 0.197838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9294 %
Double Excitation Contribution (+/-): 21.5145 % / 39.5561 %
||T1||/||T2|| : 0.7984
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 | | 0.619298 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192872 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.457944 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.502969 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.295203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.124787
Printed all double excitations greater than 0.156295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1138 %
Double Excitation Contribution (+/-): 0.1043 % / 99.7819 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.023851 |
| 4 3 | 1 1 | 10 | | -0.023851 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494163 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494163 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494162 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006746
Printed all double excitations greater than 0.199886
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= 0.322579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290183 7.896292
2 0.323599 8.805571
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= 0.323599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290145 7.895253
2 0.323573 8.804862
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.786060136251749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1190 %
Double Excitation Contribution (+/-): 8.2996 % / 89.5814 %
||T1||/||T2|| : 0.1471
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 | | 0.086049 |
| 6 5 | 1 1 | 11 | | -0.112095 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624889 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280267 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.029114
Printed all double excitations greater than 0.197870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.4726 %
Double Excitation Contribution (+/-): 21.2872 % / 39.2403 %
||T1||/||T2|| : 0.8076
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 | | 0.623604 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.193328 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.455498 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.500976 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.293037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.125654
Printed all double excitations greater than 0.155599
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291361 7.928334
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291317 7.927131
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.818316156860575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0858 %
Double Excitation Contribution (+/-): 8.3005 % / 89.6137 %
||T1||/||T2|| : 0.1460
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 | | 0.086255 |
| 6 5 | 1 1 | 11 | | -0.110440 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624996 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280302 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.028885
Printed all double excitations greater than 0.197903
*******************************************************************************
--------------------------
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= 0.521560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3093941509 8.4190431130
2 0.3724742847 10.1355408682
3 0.4186475195 11.3919785025
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.800238705599270
@@ 3 2 -108.737158571861229
@@ 3 3 -108.690985336989016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7514 %
Double Excitation Contribution : 88.2486 %
||T1||/||T2|| : 0.3649
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 | | 0.335055 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213193 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.693065 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.561476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.068561
Printed all double excitations greater than 0.187881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0166 %
Double Excitation Contribution : 99.9834 %
||T1||/||T2|| : 0.0129
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 | | 0.009119 |
| 4 2 | 1 1 | 5 | | -0.009120 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493644 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493638 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493642 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.002579
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5553 %
Double Excitation Contribution : 97.4447 %
||T1||/||T2|| : 0.1619
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 | | 0.154912 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.399194 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.263406 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.830226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.031971
Printed all double excitations greater than 0.197428
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= 0.418648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313493 8.530575
2 0.376514 10.245454
3 0.422699 11.502217
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= 0.422699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313341 8.526438
2 0.376361 10.241307
3 0.422547 11.498089
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= 0.422547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313347 8.526603
2 0.376367 10.241463
3 0.422553 11.498242
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.687080229534430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2311 %
Double Excitation Contribution : 87.7689 %
||T1||/||T2|| : 0.3733
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 | | 0.341988 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212254 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.691743 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.559452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.069946
Printed all double excitations greater than 0.187370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0167 %
Double Excitation Contribution : 99.9833 %
||T1||/||T2|| : 0.0129
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 | | 0.009138 |
| 4 2 | 1 1 | 5 | | -0.009138 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493511 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493511 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493511 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.002585
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7997 %
Double Excitation Contribution : 97.2003 %
||T1||/||T2|| : 0.1697
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 | | 0.162507 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.394127 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.267359 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.829641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.033465
Printed all double excitations greater than 0.197180
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= 0.376367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315059 8.573202
2 0.378072 10.287869
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= 0.378072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314995 8.571445
2 0.378010 10.286181
Converged root to diff. 0.000062 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.731622639678775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4338 %
Double Excitation Contribution : 87.5662 %
||T1||/||T2|| : 0.3768
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 | | 0.344872 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211878 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.691142 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.558626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.070523
Printed all double excitations greater than 0.187154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0167 %
Double Excitation Contribution : 99.9833 %
||T1||/||T2|| : 0.0129
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 | | 0.009150 |
| 4 2 | 1 1 | 5 | | -0.009150 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493457 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493457 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493457 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.002588
Printed all double excitations greater than 0.199983
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317233 8.632341
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317160 8.630350
Converged root to diff. 0.000073 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.792473303985233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6978 %
Double Excitation Contribution : 87.3022 %
||T1||/||T2|| : 0.3814
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 | | 0.348598 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211413 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.690436 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.557440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.071268
Printed all double excitations greater than 0.186871
*******************************************************************************
--------------------------
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= 0.434228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858669503 7.7788354166
2 0.3190187397 8.6809414965
3 0.3894487217 10.5974387950
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.823765906254366
@@ 3 2 -108.790614116808158
@@ 3 3 -108.720184134867026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2590 %
Double Excitation Contribution (+/-): 8.3140 % / 89.4270 %
||T1||/||T2|| : 0.1520
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 | | -0.085293 |
| 7 5 | 1 1 | 11 | | 0.118724 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624466 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280452 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.030060
Printed all double excitations greater than 0.197728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0245 %
Double Excitation Contribution (+/-): 22.3146 % / 40.6609 %
||T1||/||T2|| : 0.7668
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 | | 0.603946 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.509769 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.191355 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.466447 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.302784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.121696
Printed all double excitations greater than 0.158714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3634 %
Double Excitation Contribution (+/-): 4.1073 % / 53.5293 %
||T1||/||T2|| : 0.8573
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 | | 0.644780 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.166155 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.358298 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.196618 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.591247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.130174
Printed all double excitations greater than 0.151838
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= 0.389449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287650 7.827343
2 0.320923 8.732750
3 0.347614 9.459059
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= 0.347614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289251 7.870929
2 0.322621 8.778965
3 0.349213 9.502576
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= 0.349213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289190 7.869265
2 0.322579 8.777814
3 0.349153 9.500940
Converged root to diff. 0.000060 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.760479712523988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1507 %
Double Excitation Contribution (+/-): 8.2984 % / 89.5509 %
||T1||/||T2|| : 0.1483
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 | | -0.085883 |
| 7 5 | 1 1 | 11 | | 0.113627 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624748 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280232 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.029331
Printed all double excitations greater than 0.197838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9295 %
Double Excitation Contribution (+/-): 21.5144 % / 39.5561 %
||T1||/||T2|| : 0.7984
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 | | 0.619299 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.502969 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.192872 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.457942 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.295202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.124787
Printed all double excitations greater than 0.156295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1138 %
Double Excitation Contribution (+/-): 0.1043 % / 99.7819 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.023853 |
| 4 2 | 1 1 | 5 | | -0.023852 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.494163 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.494160 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494163 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.494162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006746
Printed all double excitations greater than 0.199886
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= 0.322579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290183 7.896292
2 0.323599 8.805571
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= 0.323599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290145 7.895253
2 0.323573 8.804862
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.786060130078013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1190 %
Double Excitation Contribution (+/-): 8.2996 % / 89.5814 %
||T1||/||T2|| : 0.1471
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 | | -0.086049 |
| 7 5 | 1 1 | 11 | | 0.112095 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624889 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280267 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.029114
Printed all double excitations greater than 0.197870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.4725 %
Double Excitation Contribution (+/-): 21.2872 % / 39.2402 %
||T1||/||T2|| : 0.8076
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 | | 0.623604 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.500976 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.193327 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.455498 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.293037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.125654
Printed all double excitations greater than 0.155599
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291361 7.928334
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291317 7.927131
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.818316156847061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0858 %
Double Excitation Contribution (+/-): 8.3005 % / 89.6137 %
||T1||/||T2|| : 0.1460
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 | | -0.086255 |
| 7 5 | 1 1 | 11 | | 0.110440 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624996 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280302 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.028885
Printed all double excitations greater than 0.197903
*******************************************************************************
--------------------------
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= 0.445370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3180774991 8.6553290366
2 0.3773261957 10.2675680834
3 0.3923731311 10.6770160247
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.791555357420279
@@ 4 2 -108.732306660831682
@@ 4 3 -108.717259725394371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6553 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 | 0.495357 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495359 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495359 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
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 : 10.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0944 %
Double Excitation Contribution : 99.9056 %
||T1||/||T2|| : 0.0307
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 | | 0.020310 |
| 2 3 | 2 1 | 6 | | -0.006161 |
| 3 2 | 1 1 | 3 | | 0.020310 |
| 3 2 | 2 1 | 4 | | -0.006161 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.249460 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.630791 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.228510 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.228509 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.630792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.006145
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8088 %
Double Excitation Contribution : 99.1912 %
||T1||/||T2|| : 0.0903
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 | | 0.061063 |
| 3 2 | 1 1 | 3 | | 0.061063 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.270798 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.636988 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.636989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.017987
Printed all double excitations greater than 0.199190
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= 0.392373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319347 8.689872
2 0.379200 10.318567
3 0.393775 10.715166
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= 0.393775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319314 8.688970
2 0.379152 10.317257
3 0.393739 10.714181
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.715893949347318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6890 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 | 0.495358 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495360 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495360 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
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 : 10.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0939 %
Double Excitation Contribution : 99.9061 %
||T1||/||T2|| : 0.0307
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 | | 0.020288 |
| 3 2 | 1 1 | 3 | | 0.020288 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.242678 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.630855 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.232301 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.232301 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.630855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.006130
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8276 %
Double Excitation Contribution : 99.1724 %
||T1||/||T2|| : 0.0914
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 | | 0.061793 |
| 3 2 | 1 1 | 3 | | 0.061793 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.269403 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.635894 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.635895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.018195
Printed all double excitations greater than 0.199171
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= 0.379152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319657 8.698301
2 0.379654 10.330910
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= 0.379654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319645 8.697981
2 0.379637 10.330447
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.729995920649785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6980 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 | 0.495359 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495361 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495361 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
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 : 10.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0944 %
Double Excitation Contribution : 99.9056 %
||T1||/||T2|| : 0.0307
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 | | 0.020350 |
| 3 2 | 1 1 | 3 | | 0.020350 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.241200 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.631049 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.232573 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.232573 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.631049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.006146
Printed all double excitations greater than 0.199906
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321018 8.735355
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320987 8.734513
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.788645411836725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7345 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 | 0.495361 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495363 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495363 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
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= 0.464973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2431858421 6.6174233839
2 0.2950765189 8.0294405261
3 0.4025074684 10.9527853699
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.866447014415641
@@ 4 2 -108.814556337659795
@@ 4 3 -108.707125388124581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0943 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8609 %
||T1||/||T2|| : 0.0307
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 | | 0.021386 |
| 3 2 | 1 1 | 3 | | 0.021386 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.495159 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489326 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489326 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.495159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006141
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2587 %
Double Excitation Contribution (+/-): 0.1503 % / 99.5909 %
||T1||/||T2|| : 0.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.035519 |
| 3 2 | 1 1 | 3 | | -0.035519 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.507737 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.468918 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.468917 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.507737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.010173
Printed all double excitations greater than 0.199741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2768 %
Double Excitation Contribution (+/-): 6.3015 % / 92.4217 %
||T1||/||T2|| : 0.1137
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 | | -0.075958 |
| 2 3 | 2 1 | 6 | | 0.024785 |
| 3 2 | 1 1 | 3 | | 0.075958 |
| 3 2 | 2 1 | 4 | | -0.024785 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.623333 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.288376 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.385099 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.385099 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.288376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.022599
Printed all double excitations greater than 0.198719
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= 0.402507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244842 6.662487
2 0.297119 8.085020
3 0.404814 11.015558
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= 0.404814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244782 6.660849
2 0.297046 8.083028
3 0.404735 11.013392
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.704898122215425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0942 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8611 %
||T1||/||T2|| : 0.0307
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 | | 0.021371 |
| 3 2 | 1 1 | 3 | | 0.021371 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.495105 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489391 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489391 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.495105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006137
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2602 %
Double Excitation Contribution (+/-): 0.1477 % / 99.5921 %
||T1||/||T2|| : 0.0511
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 | | 0.035612 |
| 3 2 | 1 1 | 3 | | -0.035612 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.507090 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.469955 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.469955 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.507090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.010201
Printed all double excitations greater than 0.199740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3410 %
Double Excitation Contribution (+/-): 6.4341 % / 92.2249 %
||T1||/||T2|| : 0.1166
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 | | -0.077914 |
| 2 3 | 2 1 | 6 | | 0.025187 |
| 3 2 | 1 1 | 3 | | 0.077914 |
| 3 2 | 2 1 | 4 | | -0.025187 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.612635 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.294625 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.387225 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.387225 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.294625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.023160
Printed all double excitations greater than 0.198654
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= 0.297046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247484 6.734370
2 0.300337 8.172597
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= 0.300337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247404 6.732192
2 0.300241 8.169981
Converged root to diff. 0.000096 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.809391579468269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0941 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8611 %
||T1||/||T2|| : 0.0307
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 | | 0.021367 |
| 3 2 | 1 1 | 3 | | 0.021367 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494986 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489524 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489524 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006136
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2632 %
Double Excitation Contribution (+/-): 0.1436 % / 99.5932 %
||T1||/||T2|| : 0.0514
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 | | 0.035813 |
| 3 2 | 1 1 | 3 | | -0.035813 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.505992 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.471629 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.471629 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.505992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.010260
Printed all double excitations greater than 0.199737
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248665 6.766517
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248635 6.765709
Converged root to diff. 0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.860997605842940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0942 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8611 %
||T1||/||T2|| : 0.0307
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 | | 0.021379 |
| 3 2 | 1 1 | 3 | | 0.021379 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494876 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489641 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489641 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006140
Printed all double excitations greater than 0.199906
*******************************************************************************
--------------------------
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= 0.647080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1695865346 4.6146843504
2 0.2238778201 6.0920253779
3 0.5337854837 14.5250418829
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.940046321897853
@@ 5 2 -108.885755036454583
@@ 5 3 -108.575847372812888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5454 %
Double Excitation Contribution : 3.4546 %
||T1||/||T2|| : 5.2865
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 | | -0.693312 |
| 7 3 | 1 1 | 16 | | 0.693312 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040210 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040210 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.049166 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.072495 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.049166 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.072495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0094 %
Double Excitation Contribution : 2.9906 %
||T1||/||T2|| : 5.6954
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 | | 0.377351 |
| 6 2 | 1 1 | 13 | | -0.635414 |
| 7 3 | 1 1 | 16 | | -0.635414 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.038438 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042037 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042037 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063691 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196987
Printed all double excitations greater than 0.034587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2398 %
Double Excitation Contribution : 8.7602 %
||T1||/||T2|| : 3.2273
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 | | 0.869356 |
| 6 2 | 1 1 | 13 | | 0.223740 |
| 7 3 | 1 1 | 16 | | 0.223740 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.126871 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.095423 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.095423 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.097811 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.097811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.191039
Printed all double excitations greater than 0.059195
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= 0.533785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176019 4.789734
2 0.243401 6.623290
3 0.542406 14.759611
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= 0.542406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175575 4.777630
2 0.242115 6.588272
3 0.541796 14.743015
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= 0.541796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175605 4.778459
2 0.242200 6.590589
3 0.541836 14.744101
Converged root to diff. -0.000040 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.567797088210057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5017 %
Double Excitation Contribution : 3.4983 %
||T1||/||T2|| : 5.2521
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 | | -0.693073 |
| 7 3 | 1 1 | 16 | | 0.693073 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040268 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.040150 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.040150 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040268 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.048899 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.072138 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048899 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.072138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9148 %
Double Excitation Contribution : 3.0852 %
||T1||/||T2|| : 5.6047
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 | | 0.412038 |
| 6 2 | 1 1 | 13 | | -0.624259 |
| 7 3 | 1 1 | 16 | | -0.624259 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.041900 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.043178 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.043178 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063494 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1613 %
Double Excitation Contribution : 8.8387 %
||T1||/||T2|| : 3.2115
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 | | 0.857158 |
| 6 2 | 1 1 | 13 | | 0.240996 |
| 7 3 | 1 1 | 16 | | 0.240996 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.126527 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.096404 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.096404 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.099430 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.099430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059460
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= 0.242200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188032 5.116613
2 0.274732 7.475847
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= 0.274732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186927 5.086534
2 0.272112 7.404533
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= 0.272112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187017 5.089004
2 0.272331 7.410501
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= 0.272331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187010 5.088806
2 0.272315 7.410063
Converged root to diff. 0.000016 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.837318043985974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4192 %
Double Excitation Contribution : 3.5808 %
||T1||/||T2|| : 5.1891
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 | | -0.692607 |
| 7 3 | 1 1 | 16 | | 0.692607 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040317 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.045895 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.045895 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040317 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.048251 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.071284 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048251 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.071284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7087 %
Double Excitation Contribution : 3.2913 %
||T1||/||T2|| : 5.4206
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 | | 0.475448 |
| 6 2 | 1 1 | 13 | | -0.600688 |
| 7 3 | 1 1 | 16 | | -0.600688 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.048235 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.045264 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.045264 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062487 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196681
Printed all double excitations greater than 0.036284
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189803 5.164792
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189719 5.162522
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.919913666180904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3996 %
Double Excitation Contribution : 3.6004 %
||T1||/||T2|| : 5.1744
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 | | -0.692492 |
| 7 3 | 1 1 | 16 | | 0.692492 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040319 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.047255 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.047255 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040319 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.048055 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.071043 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048055 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.071043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196367
Printed all double excitations greater than 0.037950
*******************************************************************************
--------------------------
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= 0.361220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0632338061 1.7206793940
2 0.1199381833 3.2636839882
3 0.3526511392 9.5961256395
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.046399050377332
@@ 5 2 -108.989694673182811
@@ 5 3 -108.756981717368291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4785 %
Double Excitation Contribution (+/-): 0.1260 % / 0.3955 %
||T1||/||T2|| : 13.8115
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 | | 0.698637 |
| 7 3 | 1 1 | 16 | | 0.698637 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016055 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4735 %
Double Excitation Contribution (+/-): 0.0806 % / 0.4459 %
||T1||/||T2|| : 13.7456
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 | | 0.702148 |
| 7 3 | 1 1 | 16 | | -0.702148 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014972 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014972 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015919 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7679 %
Double Excitation Contribution (+/-): 0.1651 % / 1.0669 %
||T1||/||T2|| : 8.9534
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 | | 0.978024 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039105 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039105 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.025061 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.022225 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.025061 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.022225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022200
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= 0.352651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063300 1.722486
2 0.120163 3.269801
3 0.352744 9.598661
Converged root to diff. -0.000093 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.756888530582046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4787 %
Double Excitation Contribution (+/-): 0.1259 % / 0.3955 %
||T1||/||T2|| : 13.8137
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 | | 0.698630 |
| 7 3 | 1 1 | 16 | | 0.698630 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016059 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4734 %
Double Excitation Contribution (+/-): 0.0806 % / 0.4461 %
||T1||/||T2|| : 13.7435
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 | | 0.702143 |
| 7 3 | 1 1 | 16 | | -0.702143 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014968 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014968 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015909 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7682 %
Double Excitation Contribution (+/-): 0.1651 % / 1.0667 %
||T1||/||T2|| : 8.9544
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 | | 0.978019 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039107 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039107 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.025060 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.022208 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.025060 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.022208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022197
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= 0.120163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064779 1.762735
2 0.125386 3.411939
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= 0.125386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064753 1.762007
2 0.125288 3.409250
Converged root to diff. 0.000099 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.984345215994622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4819 %
Double Excitation Contribution (+/-): 0.1252 % / 0.3929 %
||T1||/||T2|| : 13.8565
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 | | 0.698447 |
| 7 3 | 1 1 | 16 | | 0.698447 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015872 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4700 %
Double Excitation Contribution (+/-): 0.0793 % / 0.4508 %
||T1||/||T2|| : 13.6990
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 | | 0.702031 |
| 7 3 | 1 1 | 16 | | -0.702031 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014921 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014921 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015830 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014561
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.064753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065082 1.770962
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065080 1.770919
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.044552792390618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4825 %
Double Excitation Contribution (+/-): 0.1250 % / 0.3925 %
||T1||/||T2|| : 13.8649
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 | | 0.698408 |
| 7 3 | 1 1 | 16 | | 0.698408 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015837 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014388
*******************************************************************************
--------------------------
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= 0.622231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1873308294 5.0975311727
2 0.3914724883 10.6525082866
3 0.5552406108 15.1088655896
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.922302027138429
@@ 6 2 -108.718160368225952
@@ 6 3 -108.554392245716485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4906 %
Double Excitation Contribution : 5.5094 %
||T1||/||T2|| : 4.1414
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 | | 0.968564 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082259 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129952 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.073093 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6436 %
Double Excitation Contribution : 4.3564 %
||T1||/||T2|| : 4.6856
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 | | 0.967792 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051563 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.098624 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.048287 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1525 %
Double Excitation Contribution : 65.8475 %
||T1||/||T2|| : 0.7202
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 | | -0.124879 |
| 6 1 | 1 1 | 1 | | 0.553404 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613210 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.235440 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.421854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.116880
Printed all double excitations greater than 0.162293
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= 0.555241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189365 5.152879
2 0.393767 10.714938
3 0.558599 15.200246
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= 0.558599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189270 5.150310
2 0.393658 10.711976
3 0.558439 15.195903
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= 0.558439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189275 5.150430
2 0.393663 10.712113
3 0.558448 15.196136
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.551185122890772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4469 %
Double Excitation Contribution : 5.5531 %
||T1||/||T2|| : 4.1241
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 | | 0.968298 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082091 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.131049 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.073839 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194368
Printed all double excitations greater than 0.047130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6707 %
Double Excitation Contribution : 4.3293 %
||T1||/||T2|| : 4.7009
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 | | 0.967825 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051360 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.097526 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.047865 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195623
Printed all double excitations greater than 0.041614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7149 %
Double Excitation Contribution : 65.2851 %
||T1||/||T2|| : 0.7292
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 | | -0.123352 |
| 6 1 | 1 1 | 1 | | 0.558139 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609968 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.232593 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.421371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.117839
Printed all double excitations greater than 0.161598
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= 0.393663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193416 5.263114
2 0.398440 10.842097
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= 0.398440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193312 5.260293
2 0.398318 10.838787
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= 0.398318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193315 5.260364
2 0.398321 10.838870
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.711311700265554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3692 %
Double Excitation Contribution : 5.6308 %
||T1||/||T2|| : 4.0938
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 | | 0.967810 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081683 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.133074 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.075137 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.060151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194288
Printed all double excitations greater than 0.047459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7259 %
Double Excitation Contribution : 4.2741 %
||T1||/||T2|| : 4.7325
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 | | 0.967888 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.050896 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.095248 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.046956 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041348
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197290 5.368535
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197223 5.366724
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.912409359006375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3161 %
Double Excitation Contribution : 5.6839 %
||T1||/||T2|| : 4.0735
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 | | 0.967442 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081174 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.134600 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.076073 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.060545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194233
Printed all double excitations greater than 0.047682
*******************************************************************************
--------------------------
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= 0.628916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1442361175 3.9248644091
2 0.3453741017 9.3981073781
3 0.5440766114 14.8050777112
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.965396739061802
@@ 6 2 -108.764258754798888
@@ 6 3 -108.565556245167087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.1919 % / 0.9474 %
||T1||/||T2|| : 9.3152
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 | | 0.988810 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027436 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022665 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022764 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023881 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.045600 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0685 %
Double Excitation Contribution (+/-): 0.0893 % / 0.8422 %
||T1||/||T2|| : 10.3127
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 | | 0.982471 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025142 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.035360 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022770 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.022729 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3366 %
Double Excitation Contribution (+/-): 11.9374 % / 72.7259 %
||T1||/||T2|| : 0.4256
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 | | -0.100660 |
| 6 1 | 1 1 | 1 | | 0.368739 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.584955 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.325400 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.577729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.078324
Printed all double excitations greater than 0.184025
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= 0.544077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146625 3.989881
2 0.347811 9.464427
3 0.548926 14.937033
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= 0.548926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146503 3.986541
2 0.347686 9.461019
3 0.548666 14.929973
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= 0.548666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146509 3.986722
2 0.347693 9.461201
3 0.548680 14.930353
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.560952450880890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.1906 % / 0.9543 %
||T1||/||T2|| : 9.2923
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 | | 0.988696 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027199 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023554 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024115 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.045967 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0743 %
Double Excitation Contribution (+/-): 0.0893 % / 0.8364 %
||T1||/||T2|| : 10.3452
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 | | 0.982378 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024971 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.034959 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022601 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.022498 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6618 %
Double Excitation Contribution (+/-): 11.5162 % / 71.8220 %
||T1||/||T2|| : 0.4471
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 | | -0.100795 |
| 6 1 | 1 1 | 1 | | 0.386742 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.576339 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.319669 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.580048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.081638
Printed all double excitations greater than 0.182579
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= 0.347693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150990 4.108636
2 0.352413 9.589637
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= 0.352413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150902 4.106263
2 0.352321 9.587130
Converged root to diff. 0.000092 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.757312299431675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8470 %
Double Excitation Contribution (+/-): 0.1874 % / 0.9656 %
||T1||/||T2|| : 9.2591
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 | | 0.988481 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026694 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022543 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.024970 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024508 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046583 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0866 %
Double Excitation Contribution (+/-): 0.0892 % / 0.8241 %
||T1||/||T2|| : 10.4157
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 | | 0.982180 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024624 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.034116 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022269 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.022041 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019114
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154294 4.198542
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154246 4.197236
Converged root to diff. 0.000048 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.955387272361236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8447 %
Double Excitation Contribution (+/-): 0.1848 % / 0.9706 %
||T1||/||T2|| : 9.2496
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 | | 0.988326 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026321 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022461 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025855 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024748 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046862 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021497
*******************************************************************************
--------------------------
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= 0.622231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1873308294 5.0975311727
2 0.3914724883 10.6525082866
3 0.5552406108 15.1088655896
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.922302027138429
@@ 7 2 -108.718160368225966
@@ 7 3 -108.554392245716485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4906 %
Double Excitation Contribution : 5.5094 %
||T1||/||T2|| : 4.1414
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 | | 0.968564 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082259 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.073093 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129952 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6436 %
Double Excitation Contribution : 4.3564 %
||T1||/||T2|| : 4.6856
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 | | 0.967792 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051563 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.098624 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.048287 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.047539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1525 %
Double Excitation Contribution : 65.8475 %
||T1||/||T2|| : 0.7202
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 | | -0.124879 |
| 7 1 | 1 1 | 1 | | 0.553404 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.235440 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613210 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.421854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.116880
Printed all double excitations greater than 0.162293
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= 0.555241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189365 5.152879
2 0.393767 10.714938
3 0.558599 15.200246
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= 0.558599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189270 5.150310
2 0.393658 10.711976
3 0.558439 15.195903
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= 0.558439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189275 5.150430
2 0.393663 10.712113
3 0.558448 15.196136
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.551185122890786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4469 %
Double Excitation Contribution : 5.5531 %
||T1||/||T2|| : 4.1241
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 | | 0.968298 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082091 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.073839 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.131049 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194368
Printed all double excitations greater than 0.047130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6707 %
Double Excitation Contribution : 4.3293 %
||T1||/||T2|| : 4.7009
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 | | 0.967825 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051360 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.097526 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.047865 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.047558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195623
Printed all double excitations greater than 0.041614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7149 %
Double Excitation Contribution : 65.2851 %
||T1||/||T2|| : 0.7292
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 | | -0.123352 |
| 7 1 | 1 1 | 1 | | 0.558139 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.232593 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609968 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.421371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.117839
Printed all double excitations greater than 0.161598
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= 0.393663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193416 5.263114
2 0.398440 10.842097
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= 0.398440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193312 5.260293
2 0.398318 10.838787
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= 0.398318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193315 5.260364
2 0.398321 10.838870
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.711311700265554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3692 %
Double Excitation Contribution : 5.6308 %
||T1||/||T2|| : 4.0938
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 | | 0.967810 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081683 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.075137 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.133074 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.060151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194288
Printed all double excitations greater than 0.047459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7259 %
Double Excitation Contribution : 4.2741 %
||T1||/||T2|| : 4.7325
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 | | 0.967888 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.050896 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.095248 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.046956 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.047504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041348
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197290 5.368535
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197223 5.366724
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.912409359006375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3161 %
Double Excitation Contribution : 5.6839 %
||T1||/||T2|| : 4.0735
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 | | 0.967442 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081174 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.076073 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.134600 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.060545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194233
Printed all double excitations greater than 0.047682
*******************************************************************************
--------------------------
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= 0.628916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1442361175 3.9248644091
2 0.3453741017 9.3981073781
3 0.5440766114 14.8050777112
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.965396739061802
@@ 7 2 -108.764258754798888
@@ 7 3 -108.565556245167087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.1919 % / 0.9474 %
||T1||/||T2|| : 9.3152
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 | | 0.988810 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027436 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022665 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.045600 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023881 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022764 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0685 %
Double Excitation Contribution (+/-): 0.0893 % / 0.8422 %
||T1||/||T2|| : 10.3127
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 | | 0.982471 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025142 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.035360 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022770 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.022729 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3366 %
Double Excitation Contribution (+/-): 11.9374 % / 72.7259 %
||T1||/||T2|| : 0.4256
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 | | -0.100660 |
| 7 1 | 1 1 | 1 | | 0.368739 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.325400 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.584955 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.577729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.078324
Printed all double excitations greater than 0.184025
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= 0.544077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146625 3.989881
2 0.347811 9.464427
3 0.548926 14.937033
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= 0.548926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146503 3.986541
2 0.347686 9.461019
3 0.548666 14.929973
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= 0.548666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146509 3.986722
2 0.347693 9.461201
3 0.548680 14.930353
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.560952450880890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.1906 % / 0.9543 %
||T1||/||T2|| : 9.2923
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 | | 0.988696 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027199 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.045967 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024115 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023554 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0743 %
Double Excitation Contribution (+/-): 0.0893 % / 0.8364 %
||T1||/||T2|| : 10.3452
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 | | 0.982378 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024971 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.034959 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022601 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.022498 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6618 %
Double Excitation Contribution (+/-): 11.5162 % / 71.8220 %
||T1||/||T2|| : 0.4471
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 | | -0.100795 |
| 7 1 | 1 1 | 1 | | 0.386742 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.319669 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.576339 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.580048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.081638
Printed all double excitations greater than 0.182579
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= 0.347693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150990 4.108636
2 0.352413 9.589637
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= 0.352413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150902 4.106263
2 0.352321 9.587130
Converged root to diff. 0.000092 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.757312299431675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8470 %
Double Excitation Contribution (+/-): 0.1874 % / 0.9656 %
||T1||/||T2|| : 9.2591
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 | | 0.988481 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026694 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022543 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046583 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024508 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.024970 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0866 %
Double Excitation Contribution (+/-): 0.0892 % / 0.8241 %
||T1||/||T2|| : 10.4157
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 | | 0.982180 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024624 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.034116 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022269 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.022041 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019114
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154294 4.198542
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154246 4.197236
Converged root to diff. 0.000048 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.955387272361250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8447 %
Double Excitation Contribution (+/-): 0.1848 % / 0.9706 %
||T1||/||T2|| : 9.2496
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 | | 0.988326 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026321 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022461 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046862 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024748 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025855 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021497
*******************************************************************************
--------------------------
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= 0.930439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1214907091 3.3059303626
2 0.1446285721 3.9355436429
3 0.7594719661 20.6662834662
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.988142147444520
@@ 8 2 -108.965004284430250
@@ 8 3 -108.350160890420938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2807 %
Double Excitation Contribution : 1.7193 %
||T1||/||T2|| : 7.5606
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 | | 0.699473 |
| 7 2 | 1 1 | 3 | | -0.699472 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009691 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009691 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006193 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006193 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010092 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006605 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010092 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006605 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013979 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013979 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012119 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015041 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015681 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.007804 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014384 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016349 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015880 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016349 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012119 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009846 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015681 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.007804 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015041 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009846 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014384 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015880 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006449 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013652 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022368 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008581 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005354 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005325 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022368 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007086 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005849 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006572 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.005953 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008581 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009000 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006092 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006597 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007810 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010291 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010291 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024450 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024450 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006597 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005344 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006040 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007810 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008133 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006449 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013652 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005325 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008580 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008580 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005354 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022368 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.005953 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022368 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007086 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005849 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006572 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009000 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006092 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006597 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007810 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010291 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010291 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024450 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006597 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007810 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024450 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005344 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006040 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008133 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.018183 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019972 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014384 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007809 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012052 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008066 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006980 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007022 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012119 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.006005 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008564 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019503 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006667 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007016 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008564 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012119 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014384 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008565 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.006005 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.018183 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007809 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012052 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006980 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007022 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006667 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008564 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019972 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019503 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007017 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.005245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7170 %
Double Excitation Contribution : 3.2830 %
||T1||/||T2|| : 5.4277
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 | | 0.694223 |
| 7 2 | 1 1 | 3 | | 0.694223 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.049675 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.073447 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.049675 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.073447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7272 %
Double Excitation Contribution : 99.2728 %
||T1||/||T2|| : 0.0856
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 | | 0.046684 |
| 7 2 | 1 1 | 3 | | 0.046678 |
| 8 1 | 1 2 | 2 | | 0.052784 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688366 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.017056
Printed all double excitations greater than 0.199271
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= 0.759472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140092 3.812109
2 0.161630 4.398170
3 0.783004 21.306618
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= 0.783004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138012 3.755499
2 0.159703 4.345732
3 0.780217 21.230783
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= 0.780217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138263 3.762315
2 0.159933 4.352005
3 0.780554 21.239944
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= 0.780554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138233 3.761522
2 0.159906 4.351269
3 0.780513 21.238842
Converged root to diff. 0.000041 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.329119745247496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1876 %
Double Excitation Contribution : 1.8124 %
||T1||/||T2|| : 7.3604
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 | | 0.698961 |
| 7 2 | 1 1 | 3 | | -0.698961 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009892 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009892 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006178 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006178 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010945 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006946 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010945 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006946 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014095 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014095 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012166 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.019529 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.005984 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.019503 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.009304 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014429 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016537 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015986 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016537 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012166 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009909 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.019503 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.009304 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.019529 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009909 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.005984 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014429 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015986 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006476 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013721 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022462 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008678 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005440 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005458 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022462 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007139 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005768 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006588 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.005982 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008678 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009031 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006063 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006621 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007764 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010525 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010525 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024547 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024547 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006621 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005452 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006097 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007764 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008172 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006476 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013721 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005458 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008678 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008678 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005440 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022462 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.005982 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022462 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007139 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005768 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006588 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009031 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006063 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006621 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007764 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010525 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010525 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024547 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006621 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007764 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024547 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005452 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006097 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008172 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.016429 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020144 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014429 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007832 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012074 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008116 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007042 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007025 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012166 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.007479 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008595 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019594 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006645 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006992 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008608 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012166 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014429 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008595 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.007479 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.016429 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007832 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012074 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007042 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007025 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006645 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008608 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020144 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019594 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006992 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.005385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6145 %
Double Excitation Contribution : 3.3855 %
||T1||/||T2|| : 5.3421
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 | | 0.693684 |
| 7 2 | 1 1 | 3 | | 0.693684 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.049458 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.072967 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.049458 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.072967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6713 %
Double Excitation Contribution : 99.3287 %
||T1||/||T2|| : 0.0822
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 | | 0.042663 |
| 7 2 | 1 1 | 3 | | 0.042658 |
| 8 1 | 1 2 | 2 | | 0.054270 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.685971 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.686127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.016386
Printed all double excitations greater than 0.199328
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= 0.159906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170589 4.641952
2 0.190629 5.187270
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= 0.190629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169625 4.615718
2 0.189690 5.161726
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= 0.189690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169653 4.616504
2 0.189718 5.162491
Converged root to diff. -0.000028 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.919914799526182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9531 %
Double Excitation Contribution : 2.0469 %
||T1||/||T2|| : 6.9176
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 | | 0.697701 |
| 7 2 | 1 1 | 3 | | -0.697701 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.010416 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.010416 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006187 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006187 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012695 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007619 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012695 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007619 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014368 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014368 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012207 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027256 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.008680 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.026049 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.011775 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014457 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016815 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016099 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016815 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012207 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010104 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.026049 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.011775 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027256 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010104 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.008680 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014457 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016099 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006513 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013823 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022582 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008851 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022582 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007170 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006585 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006029 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008851 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009076 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.005980 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006659 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007660 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010945 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010945 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024660 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024660 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006659 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006211 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007660 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008243 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006513 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013823 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008851 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008851 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022582 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006029 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022582 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007170 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006585 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009076 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.005980 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006659 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007660 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010945 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010945 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024660 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006659 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007660 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024660 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006211 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008243 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012706 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020293 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014457 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007842 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012043 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008148 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007166 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007005 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012207 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.012216 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.009995 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013423 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008644 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019578 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006900 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006590 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006934 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008688 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012207 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014457 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013423 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006900 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.012216 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008644 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.009995 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012706 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007842 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012043 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007166 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007005 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006590 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008688 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020293 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019578 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006934 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.005723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4002 %
Double Excitation Contribution : 3.5998 %
||T1||/||T2|| : 5.1749
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 | | 0.692496 |
| 7 2 | 1 1 | 3 | | 0.692496 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.048068 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.071052 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.048068 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.071052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196367
Printed all double excitations greater than 0.037946
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170287 4.633754
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170268 4.633237
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.939364524502523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9477 %
Double Excitation Contribution : 2.0523 %
||T1||/||T2|| : 6.9084
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 | | 0.697672 |
| 7 2 | 1 1 | 3 | | -0.697672 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.010426 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.010426 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006186 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006186 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012734 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007635 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012734 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007635 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014371 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014371 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012207 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027401 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.008733 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.026173 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.011824 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014457 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016813 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016096 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016813 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012207 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010108 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.026173 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.011824 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027401 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010108 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.008733 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014457 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016096 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006514 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013824 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022583 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008855 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022583 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007170 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006584 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006030 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008855 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009077 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.005977 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006659 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007656 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010950 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010950 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024661 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024661 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006659 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006212 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007656 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008247 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006514 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013824 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008855 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008855 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022583 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006030 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022583 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007170 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006584 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009077 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.005977 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006659 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007656 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010950 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010950 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024661 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006659 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007656 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024661 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006212 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008247 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012639 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020290 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014457 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007843 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012041 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008146 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007169 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007004 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012207 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.012360 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.010047 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013588 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008645 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019572 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006956 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006588 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006931 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008690 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012207 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014457 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013588 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006956 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.012360 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008645 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.010047 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012639 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007843 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012041 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007169 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007004 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006588 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008690 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020290 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019572 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006931 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.005730
*******************************************************************************
--------------------------
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= 0.725141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1065220696 2.8986129625
2 0.1364647679 3.7133952317
3 0.6267109936 17.0536736358
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.003110786930378
@@ 8 2 -108.973168088575108
@@ 8 3 -108.482921862908185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4831 %
Double Excitation Contribution (+/-): 0.0841 % / 0.4328 %
||T1||/||T2|| : 13.8727
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 | | 0.702405 |
| 7 2 | 1 1 | 3 | | 0.702405 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015998 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9902 %
Double Excitation Contribution (+/-): 0.1011 % / 0.9087 %
||T1||/||T2|| : 9.9008
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 | | -0.701488 |
| 7 2 | 1 1 | 3 | | 0.701488 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.026327 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.037088 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.026327 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.037088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0696 %
Double Excitation Contribution (+/-): 0.4058 % / 98.5245 %
||T1||/||T2|| : 0.1040
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 | | 0.033522 |
| 8 1 | 1 2 | 2 | | -0.096213 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692386 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.020685
Printed all double excitations greater than 0.198927
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= 0.626711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111094 3.023031
2 0.141303 3.845058
3 0.631310 17.178812
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= 0.631310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110906 3.017909
2 0.141100 3.839528
3 0.631103 17.173182
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= 0.631103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110915 3.018141
2 0.141109 3.839770
3 0.631112 17.173431
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.478520868683972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.0829 % / 0.4372 %
||T1||/||T2|| : 13.8294
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 | | 0.702322 |
| 7 2 | 1 1 | 3 | | 0.702322 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015967 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9926 %
Double Excitation Contribution (+/-): 0.0999 % / 0.9075 %
||T1||/||T2|| : 9.9129
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 | | -0.701430 |
| 7 2 | 1 1 | 3 | | 0.701430 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.026008 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.036831 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.026008 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.036831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0823 %
Double Excitation Contribution (+/-): 0.4064 % / 98.5113 %
||T1||/||T2|| : 0.1046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.033855 |
| 8 1 | 1 2 | 2 | | -0.096751 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692220 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.020807
Printed all double excitations greater than 0.198915
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= 0.141109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124978 3.400815
2 0.156425 4.256553
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= 0.156425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124677 3.392634
2 0.156090 4.247436
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= 0.156090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124684 3.392814
2 0.156098 4.247631
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.953535290508526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4705 %
Double Excitation Contribution (+/-): 0.0794 % / 0.4501 %
||T1||/||T2|| : 13.7059
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 | | 0.702046 |
| 7 2 | 1 1 | 3 | | 0.702046 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015843 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0055 %
Double Excitation Contribution (+/-): 0.0962 % / 0.8983 %
||T1||/||T2|| : 9.9777
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 | | -0.701240 |
| 7 2 | 1 1 | 3 | | 0.701240 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.024767 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.035788 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.024767 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.035788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019945
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125292 3.409367
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125280 3.409053
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.984352451576584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4699 %
Double Excitation Contribution (+/-): 0.0794 % / 0.4508 %
||T1||/||T2|| : 13.6981
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 | | 0.702034 |
| 7 2 | 1 1 | 3 | | 0.702034 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015835 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014562
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6499349191
Total MP2 energy: -109.1499848449
Total CC2 energy: -109.1819631685
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6734062 | 18.32431 | 147795.569 | 86.17 |
| ^1Ag | 2 | 0.8362637 | 22.75589 | 183538.670 | 38.75 |
| ^1Ag | 3 | 0.8708917 | 23.69817 | 191138.628 | 43.23 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6153547 | 16.74465 | 135054.742 | 95.94 |
| ^3Ag | 2 | 0.8703458 | 23.68331 | 191018.827 | 73.67 |
| ^3Ag | 3 | 0.8784190 | 23.90300 | 192790.682 | 63.82 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4725929 | 12.85991 | 103722.150 | 81.48 |
| ^1B3u | 2 | 0.9439877 | 25.68721 | 207181.352 | 74.01 |
| ^1B3u | 3 | 1.0243816 | 27.87484 | 224825.768 | 88.58 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3963431 | 10.78504 | 86987.247 | 96.08 |
| ^3B3u | 2 | 0.9140796 | 24.87337 | 200617.284 | 85.64 |
| ^3B3u | 3 | 0.9983301 | 27.16594 | 219108.131 | 97.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4725928 | 12.85990 | 103722.121 | 81.48 |
| ^1B2u | 2 | 0.9439876 | 25.68721 | 207181.338 | 74.01 |
| ^1B2u | 3 | 1.0243813 | 27.87483 | 224825.703 | 88.58 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3963431 | 10.78505 | 86987.262 | 96.08 |
| ^3B2u | 2 | 0.9140806 | 24.87340 | 200617.492 | 85.64 |
| ^3B2u | 3 | 0.9983311 | 27.16597 | 219108.345 | 97.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8708907 | 23.69814 | 191138.419 | 28.30 |
| ^1B1g | 2 | 0.8786064 | 23.90810 | 192831.822 | 27.65 |
| ^1B1g | 3 | 0.9580391 | 26.06957 | 210265.279 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8775566 | 23.87953 | 192601.420 | 60.20 |
| ^3B1g | 2 | 0.8784184 | 23.90298 | 192790.548 | 63.82 |
| ^3B1g | 3 | 0.9580383 | 26.06955 | 210265.107 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2777103 | 7.55688 | 60950.368 | 97.47 |
| ^1B1u | 2 | 0.3772787 | 10.26627 | 82803.094 | 96.57 |
| ^1B1u | 3 | 0.5858893 | 15.94286 | 128587.840 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1531210 | 4.16663 | 33606.173 | 99.45 |
| ^3B1u | 2 | 0.2030136 | 5.52428 | 44556.326 | 99.42 |
| ^3B1u | 3 | 0.4015270 | 10.92611 | 88124.996 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2417824 | 6.57923 | 53065.097 | 94.29 |
| ^1B2g | 2 | 0.4854870 | 13.21077 | 106552.080 | 97.65 |
| ^1B2g | 3 | 0.7412545 | 20.17056 | 162686.561 | 82.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2030709 | 5.52584 | 44568.914 | 98.45 |
| ^3B2g | 2 | 0.4347314 | 11.82964 | 95412.516 | 99.35 |
| ^3B2g | 3 | 0.7178888 | 19.53475 | 157558.374 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2417824 | 6.57923 | 53065.097 | 94.29 |
| ^1B3g | 2 | 0.4854870 | 13.21077 | 106552.080 | 97.65 |
| ^1B3g | 3 | 0.7412545 | 20.17056 | 162686.561 | 82.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2030709 | 5.52584 | 44568.914 | 98.45 |
| ^3B3g | 2 | 0.4347314 | 11.82964 | 95412.516 | 99.35 |
| ^3B3g | 3 | 0.7178888 | 19.53475 | 157558.374 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2479614 | 6.74737 | 54421.229 | 98.03 |
| ^1Au | 2 | 0.2777102 | 7.55688 | 60950.349 | 97.47 |
| ^1Au | 3 | 1.1236615 | 30.57639 | 246615.197 | 89.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2030055 | 5.52406 | 44554.557 | 99.42 |
| ^3Au | 2 | 0.2425716 | 6.60071 | 53238.309 | 99.22 |
| ^3Au | 3 | 1.1171555 | 30.39935 | 245187.280 | 97.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5085570000
2 ^1Ag -108.3456994483
3 ^1Ag -108.3110714914
1 ^3Ag -108.5666084829
2 ^3Ag -108.3116173472
3 ^3Ag -108.3035441781
1 ^1B3u -108.7093702741
2 ^1B3u -108.2379754626
3 ^1B3u -108.1575815886
1 ^3B3u -108.7856201038
2 ^3B3u -108.2678835570
3 ^3B3u -108.1836330567
1 ^1B2u -108.7093704076
2 ^1B2u -108.2379755257
3 ^1B2u -108.1575818814
1 ^3B2u -108.7856200355
2 ^3B2u -108.2678826068
3 ^3B2u -108.1836320821
1 ^1B1g -108.3110724423
2 ^1B1g -108.3033567302
3 ^1B1g -108.2239240566
1 ^3B1g -108.3044065202
2 ^3B1g -108.3035447899
3 ^3B1g -108.2239248398
1 ^1B1u -108.9042528555
2 ^1B1u -108.8046845073
3 ^1B1u -108.5960738557
1 ^3B1u -109.0288421772
2 ^3B1u -108.9789496091
3 ^3B1u -108.7804361377
1 ^1B2g -108.9401807944
2 ^1B2g -108.6964761643
3 ^1B2g -108.4407086485
1 ^3B2g -108.9788922531
2 ^3B2g -108.7472317535
3 ^3B2g -108.4640743903
1 ^1B3g -108.9401807944
2 ^1B3g -108.6964761643
3 ^1B3g -108.4407086485
1 ^3B3g -108.9788922531
2 ^3B3g -108.7472317535
3 ^3B3g -108.4640743903
1 ^1Au -108.9340018021
2 ^1Au -108.9042529429
3 ^1Au -108.0583016400
1 ^3Au -108.9789576682
2 ^3Au -108.9393915844
3 ^3Au -108.0648077119
Total SCF energy: -108.6499349191
Total RSTAR energy: -109.1819631685
Total CCSD energy: -109.0726120799
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2970258 | 8.08248 | 65189.628 | 0.54 |
| ^1Ag | 2 | 0.3639113 | 9.90253 | 79869.287 | 0.00 |
| ^1Ag | 3 | 0.4406319 | 11.99020 | 96707.530 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2957929 | 8.04893 | 64919.040 | 0.09 |
| ^3Ag | 2 | 0.4866917 | 13.24355 | 106816.472 | 3.40 |
| ^3Ag | 3 | 0.4939739 | 13.44171 | 108414.746 | 5.33 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3803580 | 10.35007 | 83478.935 | 27.25 |
| ^1B3u | 2 | 0.4901118 | 13.33662 | 107567.108 | 19.04 |
| ^1B3u | 3 | 0.5215603 | 14.19238 | 114469.252 | 51.61 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3631608 | 9.88211 | 79704.581 | 1.41 |
| ^3B3u | 2 | 0.3722433 | 10.12926 | 81697.968 | 83.85 |
| ^3B3u | 3 | 0.4342284 | 11.81596 | 95302.126 | 48.22 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3803580 | 10.35007 | 83478.935 | 27.25 |
| ^1B2u | 2 | 0.4901118 | 13.33662 | 107567.108 | 19.04 |
| ^1B2u | 3 | 0.5215603 | 14.19238 | 114469.252 | 51.61 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3631608 | 9.88211 | 79704.581 | 1.41 |
| ^3B2u | 2 | 0.3722433 | 10.12926 | 81697.968 | 83.85 |
| ^3B2u | 3 | 0.4342284 | 11.81596 | 95302.126 | 48.22 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3639111 | 9.90252 | 79869.250 | 0.00 |
| ^1B1g | 2 | 0.4406319 | 11.99020 | 96707.531 | 0.04 |
| ^1B1g | 3 | 0.4453703 | 12.11914 | 97747.476 | 1.66 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2957929 | 8.04894 | 64919.048 | 0.09 |
| ^3B1g | 2 | 0.3559164 | 9.68498 | 78114.626 | 0.32 |
| ^3B1g | 3 | 0.4649733 | 12.65257 | 102049.849 | 3.89 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2154197 | 5.86187 | 47279.159 | 95.82 |
| ^1B1u | 2 | 0.3435288 | 9.34790 | 75395.867 | 95.91 |
| ^1B1u | 3 | 0.6470797 | 17.60793 | 142017.577 | 90.89 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0603517 | 1.64225 | 13245.659 | 99.51 |
| ^3B1u | 2 | 0.1347015 | 3.66541 | 29563.557 | 99.43 |
| ^3B1u | 3 | 0.3612200 | 9.82930 | 79278.621 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2091659 | 5.69169 | 45906.614 | 94.48 |
| ^1B2g | 2 | 0.4208733 | 11.45254 | 92371.003 | 96.11 |
| ^1B2g | 3 | 0.6222307 | 16.93176 | 136563.852 | 49.49 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1626565 | 4.42611 | 35698.967 | 98.87 |
| ^3B2g | 2 | 0.3679329 | 10.01196 | 80751.946 | 99.14 |
| ^3B2g | 3 | 0.6289162 | 17.11368 | 138031.145 | 67.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2091659 | 5.69169 | 45906.614 | 94.48 |
| ^1B3g | 2 | 0.4208733 | 11.45254 | 92371.003 | 96.11 |
| ^1B3g | 3 | 0.6222307 | 16.93176 | 136563.852 | 49.49 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1626565 | 4.42611 | 35698.967 | 98.87 |
| ^3B3g | 2 | 0.3679329 | 10.01196 | 80751.946 | 99.14 |
| ^3B3g | 3 | 0.6289162 | 17.11368 | 138031.145 | 67.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1932081 | 5.25746 | 42404.286 | 97.33 |
| ^1Au | 2 | 0.2154197 | 5.86187 | 47279.165 | 95.82 |
| ^1Au | 3 | 0.9304395 | 25.31855 | 204207.859 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1347008 | 3.66540 | 29563.411 | 99.43 |
| ^3Au | 2 | 0.1734056 | 4.71861 | 38058.131 | 99.02 |
| ^3Au | 3 | 0.7251412 | 19.73210 | 159150.092 | 1.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7755862776
2 ^1Ag -108.7087008267
3 ^1Ag -108.6319801498
1 ^3Ag -108.7768191685
2 ^3Ag -108.5859204195
3 ^3Ag -108.5786381470
1 ^1B3u -108.6922540613
2 ^1B3u -108.5825002698
3 ^1B3u -108.5510517854
1 ^3B3u -108.7094512822
2 ^3B3u -108.7003687464
3 ^3B3u -108.6383836416
1 ^1B2u -108.6922540613
2 ^1B2u -108.5825002698
3 ^1B2u -108.5510517852
1 ^3B2u -108.7094512826
2 ^3B2u -108.7003687460
3 ^3B2u -108.6383836402
1 ^1B1g -108.7087009963
2 ^1B1g -108.6319801433
3 ^1B1g -108.6272418065
1 ^3B1g -108.7768191300
2 ^3B1g -108.7166956547
3 ^3B1g -108.6076387500
1 ^1B1u -108.8571923769
2 ^1B1u -108.7290832303
3 ^1B1u -108.4255323799
1 ^3B1u -109.0122604169
2 ^3B1u -108.9379106010
3 ^3B1u -108.7113921019
1 ^1B2g -108.8634461528
2 ^1B2g -108.6517388205
3 ^1B2g -108.4503813833
1 ^3B2g -108.9099556153
2 ^3B2g -108.7046791379
3 ^3B2g -108.4436959025
1 ^1B3g -108.8634461528
2 ^1B3g -108.6517388205
3 ^1B3g -108.4503813833
1 ^3B3g -108.9099556153
2 ^3B3g -108.7046791379
3 ^3B3g -108.4436959025
1 ^1Au -108.8794039359
2 ^1Au -108.8571923528
3 ^1Au -108.1421726060
1 ^3Au -108.9379112677
2 ^3Au -108.8992064761
3 ^3Au -108.3474708987
Total SCF energy: -108.6499349191
Total RSTAR energy: -109.0726120799
Total CC3 energy: -109.1096328565
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2462003 | 6.69945 | 54034.712 | 0.41 |
| ^1Ag | 2 | 0.3209888 | 8.73455 | 70448.902 | 0.00 |
| ^1Ag | 3 | 0.3796363 | 10.33043 | 83320.537 | 0.18 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2486355 | 6.76572 | 54569.191 | 0.09 |
| ^3Ag | 2 | 0.4206049 | 11.44524 | 92312.103 | 1.54 |
| ^3Ag | 3 | 0.4239969 | 11.53754 | 93056.560 | 3.18 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3171670 | 8.63055 | 69610.103 | 12.70 |
| ^1B3u | 2 | 0.4225523 | 11.49823 | 92739.517 | 2.80 |
| ^1B3u | 3 | 0.4904257 | 13.34516 | 107635.996 | 63.79 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2913167 | 7.92713 | 63936.625 | 2.09 |
| ^3B3u | 2 | 0.3235727 | 8.80486 | 71016.003 | 39.47 |
| ^3B3u | 3 | 0.3491531 | 9.50094 | 76630.247 | 0.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3171596 | 8.63035 | 69608.475 | 12.70 |
| ^1B2u | 2 | 0.3780102 | 10.28618 | 82963.652 | 0.02 |
| ^1B2u | 3 | 0.4225526 | 11.49824 | 92739.581 | 2.80 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2913167 | 7.92713 | 63936.625 | 2.09 |
| ^3B2u | 2 | 0.3235727 | 8.80486 | 71016.004 | 39.47 |
| ^3B2u | 3 | 0.3491531 | 9.50094 | 76630.257 | 0.11 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3209874 | 8.73451 | 70448.600 | 0.00 |
| ^1B1g | 2 | 0.3796369 | 10.33045 | 83320.676 | 0.09 |
| ^1B1g | 3 | 0.3937389 | 10.71418 | 86415.701 | 0.83 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2486353 | 6.76571 | 54569.129 | 0.09 |
| ^3B1g | 2 | 0.3002413 | 8.16998 | 65895.343 | 0.26 |
| ^3B1g | 3 | 0.4047347 | 11.01339 | 88829.006 | 1.34 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1897192 | 5.16252 | 41638.549 | 96.40 |
| ^1B1u | 2 | 0.2723148 | 7.41006 | 59766.193 | 96.71 |
| ^1B1u | 3 | 0.5418358 | 14.74410 | 118919.204 | 91.16 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0650801 | 1.77092 | 14283.423 | 99.48 |
| ^3B1u | 2 | 0.1252876 | 3.40925 | 27497.458 | 99.47 |
| ^3B1u | 3 | 0.3527443 | 9.59866 | 77418.430 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1972235 | 5.36672 | 43285.554 | 94.32 |
| ^1B2g | 2 | 0.3983212 | 10.83887 | 87421.388 | 95.73 |
| ^1B2g | 3 | 0.5584477 | 15.19614 | 122565.109 | 34.71 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1542456 | 4.19724 | 33852.992 | 98.84 |
| ^3B2g | 2 | 0.3523206 | 9.58713 | 77325.424 | 99.09 |
| ^3B2g | 3 | 0.5486804 | 14.93035 | 120421.429 | 16.66 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1972235 | 5.36672 | 43285.554 | 94.32 |
| ^1B3g | 2 | 0.3983212 | 10.83887 | 87421.388 | 95.73 |
| ^1B3g | 3 | 0.5584477 | 15.19614 | 122565.109 | 34.71 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1542456 | 4.19724 | 33852.992 | 98.84 |
| ^3B3g | 2 | 0.3523206 | 9.58713 | 77325.424 | 99.09 |
| ^3B3g | 3 | 0.5486804 | 14.93035 | 120421.429 | 16.66 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1702683 | 4.63324 | 37369.579 | 97.95 |
| ^1Au | 2 | 0.1897181 | 5.16249 | 41638.300 | 96.40 |
| ^1Au | 3 | 0.7805131 | 21.23884 | 171302.826 | 0.67 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1252804 | 3.40905 | 27495.870 | 99.47 |
| ^3Au | 2 | 0.1560976 | 4.24763 | 34259.455 | 99.01 |
| ^3Au | 3 | 0.6311120 | 17.17343 | 138513.070 | 1.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8634325896
2 ^1Ag -108.7886440367
3 ^1Ag -108.7299965550
1 ^3Ag -108.8609973267
2 ^3Ag -108.6890279655
3 ^3Ag -108.6856359677
1 ^1B3u -108.7924658853
2 ^1B3u -108.6870805220
3 ^1B3u -108.6192071709
1 ^3B3u -108.8183161569
2 ^3B3u -108.7860601363
3 ^3B3u -108.7604797559
1 ^1B2u -108.7924733040
2 ^1B2u -108.7316226397
3 ^1B2u -108.6870802295
1 ^3B2u -108.8183161568
2 ^3B2u -108.7860601301
3 ^3B2u -108.7604797125
1 ^1B1g -108.7886454118
2 ^1B1g -108.7299959206
3 ^1B1g -108.7158939493
1 ^3B1g -108.8609976058
2 ^3B1g -108.8093915795
3 ^3B1g -108.7048981222
1 ^1B1u -108.9199136662
2 ^1B1u -108.8373180440
3 ^1B1u -108.5677970882
1 ^3B1u -109.0445527924
2 ^3B1u -108.9843452160
3 ^3B1u -108.7568885306
1 ^1B2g -108.9124093590
2 ^1B2g -108.7113117003
3 ^1B2g -108.5511851229
1 ^3B2g -108.9553872724
2 ^3B2g -108.7573122994
3 ^3B2g -108.5609524509
1 ^1B3g -108.9124093590
2 ^1B3g -108.7113117003
3 ^1B3g -108.5511851229
1 ^3B3g -108.9553872724
2 ^3B3g -108.7573122994
3 ^3B3g -108.5609524509
1 ^1Au -108.9393645245
2 ^1Au -108.9199147995
3 ^1Au -108.3291197452
1 ^3Au -108.9843524516
2 ^3Au -108.9535352905
3 ^3Au -108.4785208687
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1537.685 296.729
Date and time (Linux) : Wed Oct 9 09:17:32 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 38 seconds
Total wall time used in DALTON: 4 minutes 57 seconds
Date and time (Linux) : Wed Oct 9 09:17:32 2019
Host name : nazare024.cluster
Reference in New Issue Copy Permalink