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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:26:07 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.671134 -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 08:26:07 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.536233306 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 : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.649934919097
@ Nuclear repulsion: 16.896551724138
@ Electronic energy: -125.546486643235
@ Final gradient norm: 0.000000155728
Date and time (Linux) : Wed Oct 9 08:26:07 2019
Host name : nazare087.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 : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:26:07 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.1557582164980857
Iter. 1: Coupled cluster CC2 energy : -109.1539061167302975
Iter. 2: Coupled cluster CC2 energy : -109.1804334816123685
Iter. 3: Coupled cluster CC2 energy : -109.1875281673475229
Iter. 4: Coupled cluster CC2 energy : -109.1877368111964728
Iter. 5: Coupled cluster CC2 energy : -109.1878067031537114
Iter. 6: Coupled cluster CC2 energy : -109.1878030327803231
Iter. 7: Coupled cluster CC2 energy : -109.1878038619515365
Iter. 8: Coupled cluster CC2 energy : -109.1878044176701934
Iter. 9: Coupled cluster CC2 energy : -109.1878042842051713
Iter. 10: Coupled cluster CC2 energy : -109.1878043104729130
Iter. 11: Coupled cluster CC2 energy : -109.1878042942141462
Iter. 12: Coupled cluster CC2 energy : -109.1878042929193100
CC2 energy converged to within 0.10D-07 is -109.187804292919
Final 2-norm of the CC vector function: 2.01963928D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6499349191
Total MP2 energy: -109.1557582165
Total CC2 energy: -109.1878042929
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6726922767 18.3048879952
2 0.8362185186 22.7546633918
3 0.8709202968 23.6989468118
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.515112016263515
@@ 1 2 -108.351585774368075
@@ 1 3 -108.316883996145762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1892 %
Double Excitation Contribution : 13.8108 %
||T1||/||T2|| : 2.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.920261 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.107551 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.106373 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.182528 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.106373 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.182521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.185676
Printed all double excitations greater than 0.074326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7548 %
Double Excitation Contribution : 61.2452 %
||T1||/||T2|| : 0.7955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.143011 |
| 2 2 | 1 1 | 16 | | 0.411698 |
| 3 3 | 1 1 | 18 | | 0.411702 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.338975 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.584113 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.338978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.124507
Printed all double excitations greater than 0.156519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2096 %
Double Excitation Contribution : 56.7904 %
||T1||/||T2|| : 0.8723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.460847 |
| 3 3 | 1 1 | 18 | | -0.460854 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.512036 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.512043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.131468
Printed all double excitations greater than 0.150719
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6148966833 16.7321898977
2 0.8703923593 23.6845809028
3 0.8784507406 23.9038606110
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.572907609656724
@@ 1 2 -108.317411933603665
@@ 1 3 -108.309353552354807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9390 %
Double Excitation Contribution (+/-): 1.3326 % / 2.7285 %
||T1||/||T2|| : 4.8605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.968795 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | 0.053413 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.065281 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.083195 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | 0.053413 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.065281 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.083195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6384 %
Double Excitation Contribution (+/-): 25.3809 % / 0.9808 %
||T1||/||T2|| : 1.6713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.225518 |
| 2 2 | 1 1 | 16 | | -0.572691 |
| 3 3 | 1 1 | 18 | | -0.572691 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.493651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.171626
Printed all double excitations greater than 0.102687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.7953 %
Double Excitation Contribution (+/-): 0.6067 % / 35.5980 %
||T1||/||T2|| : 1.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.560630 |
| 3 3 | 1 1 | 18 | | 0.560630 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.583347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.159744
Printed all double excitations greater than 0.120341
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.961
Start vector guessed from diagonal
... selected element no.964
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4718481244 12.8396406031
2 0.9439028027 25.6849018217
3 1.0244685712 27.8772079016
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.715956168473127
@@ 2 2 -108.243901490198525
@@ 2 3 -108.163335721731286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5136 %
Double Excitation Contribution : 18.4864 %
||T1||/||T2|| : 2.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.892752 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.149339 |
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.111150 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.247407 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.203145 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.116777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.180570
Printed all double excitations greater than 0.085992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9764 %
Double Excitation Contribution : 26.0236 %
||T1||/||T2|| : 1.6860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.811418 |
| 6 5 | 1 2 | 16 | | 0.274508 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.319248 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.292694 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.117055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.172019
Printed all double excitations greater than 0.102027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5460 %
Double Excitation Contribution : 11.4540 %
||T1||/||T2|| : 2.7804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.932147 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.080883 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.074209 |
| 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | 0.088154 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.139822 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.130369 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.155592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.188198
Printed all double excitations greater than 0.067688
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.964
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3958664143 10.7720730948
2 0.9140727026 24.8731835050
3 0.9984842667 27.1701390083
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.791937878640297
@@ 2 2 -108.273731590368342
@@ 2 3 -108.189320026235123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0846 %
Double Excitation Contribution (+/-): 0.9893 % / 2.9260 %
||T1||/||T2|| : 4.9538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.973718 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.055783 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.071637 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.070735 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.091134 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.054932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196046
Printed all double excitations greater than 0.039574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6371 %
Double Excitation Contribution (+/-): 3.7450 % / 10.6179 %
||T1||/||T2|| : 2.4418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.880748 |
| 6 5 | 1 2 | 16 | | 0.205695 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.238333 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.175863 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.176740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.185081
Printed all double excitations greater than 0.075797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0109 %
Double Excitation Contribution (+/-): 0.7431 % / 2.2461 %
||T1||/||T2|| : 5.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.973951 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.067932 |
| 5 5 2 1 | 4 6 1 3 | 13 18 | (-) 1073 | -0.039039 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | -0.052764 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | 0.052919 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | -0.057328 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.039286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034578
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.961
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4718480714 12.8396391605
2 0.9439027770 25.6849011214
3 1.0244678696 27.8771888113
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.715956221484944
@@ 3 2 -108.243901515933644
@@ 3 3 -108.163336423289550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5136 %
Double Excitation Contribution : 18.4864 %
||T1||/||T2|| : 2.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.892752 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.111150 |
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.149340 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.203144 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.247407 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.116777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.180570
Printed all double excitations greater than 0.085992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9765 %
Double Excitation Contribution : 26.0235 %
||T1||/||T2|| : 1.6860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.811418 |
| 7 5 | 1 2 | 16 | | 0.274508 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.292694 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.319248 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.117054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.172019
Printed all double excitations greater than 0.102027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5466 %
Double Excitation Contribution : 11.4534 %
||T1||/||T2|| : 2.7805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.932150 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.080876 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.074201 |
| 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | 0.088156 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.130369 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.139820 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.155588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.188198
Printed all double excitations greater than 0.067686
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3958665802 10.7720776109
2 0.9140731570 24.8731958708
3 0.9984856425 27.1701764468
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.791937712674482
@@ 3 2 -108.273731135931428
@@ 3 3 -108.189318650395492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0847 %
Double Excitation Contribution (+/-): 0.9893 % / 2.9260 %
||T1||/||T2|| : 4.9538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.973718 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.055783 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.091134 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.071637 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.054933 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.070735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196046
Printed all double excitations greater than 0.039574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6372 %
Double Excitation Contribution (+/-): 3.7450 % / 10.6178 %
||T1||/||T2|| : 2.4418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.880746 |
| 7 5 | 1 2 | 16 | | -0.205700 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.176739 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.238335 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.175862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.185081
Printed all double excitations greater than 0.075797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0111 %
Double Excitation Contribution (+/-): 0.7431 % / 2.2458 %
||T1||/||T2|| : 5.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.973951 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.067923 |
| 7 6 1 2 | 1 2 3 1 | 7 20 | (-) 1107 | 0.039043 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | 0.057325 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | 0.052761 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.039295 |
| 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | 0.052915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034577
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8709198458 23.6989345399
2 0.8786531382 23.9093681309
3 0.9580391125 26.0695703795
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.316884447128814
@@ 4 2 -108.309151154717398
@@ 4 3 -108.229765180377939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2864 %
Double Excitation Contribution : 71.7136 %
||T1||/||T2|| : 0.6280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.372864 |
| 3 2 | 1 1 | 4 | | 0.372878 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.443070 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.385515 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.443056 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.385500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.106370
Printed all double excitations greater than 0.169368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6240 %
Double Excitation Contribution : 72.3760 %
||T1||/||T2|| : 0.6178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.368524 |
| 3 2 | 1 1 | 4 | | -0.368513 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.417922 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.417923 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.417936 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.417935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.105117
Printed all double excitations greater than 0.170148
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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.463074 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.527459 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.470447 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.534817 |
+=============================================================================+
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: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8775639973 23.8797310998
2 0.8784507116 23.9038598218
3 0.9580383281 26.0695490333
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.310240295603165
@@ 4 2 -108.309353581358195
@@ 4 3 -108.229765964836730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.1897 %
Double Excitation Contribution (+/-): 0.5848 % / 39.2255 %
||T1||/||T2|| : 1.2296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.544085 |
| 3 2 | 1 1 | 4 | | -0.543947 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.349571 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.258739 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.349649 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.258805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.155164
Printed all double excitations greater than 0.126191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.7954 %
Double Excitation Contribution (+/-): 0.6067 % / 35.5978 %
||T1||/||T2|| : 1.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.560583 |
| 3 2 | 1 1 | 4 | | 0.560679 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.315252 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.268149 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.315190 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.268103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.159744
Printed all double excitations greater than 0.120340
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 | 6 | | 0.000678 |
| 2 3 | 2 1 | 7 | | 0.001063 |
| 3 2 | 1 1 | 4 | | -0.000677 |
| 3 2 | 2 1 | 5 | | -0.001061 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.426879 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.563435 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.427170 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.563771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000356
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2777302890 7.5574256007
2 0.3772975292 10.2667880296
3 0.5856223324 15.9355942887
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.910074003919036
@@ 5 2 -108.810506763679911
@@ 5 3 -108.602181960525954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4694 %
Double Excitation Contribution : 2.5306 %
||T1||/||T2|| : 6.2062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695602 |
| 7 3 | 1 1 | 22 | | -0.695602 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.043148 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.037196 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.037196 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.043148 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.045758 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.045758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5707 %
Double Excitation Contribution : 3.4293 %
||T1||/||T2|| : 5.3066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.625198 |
| 6 2 | 1 1 | 19 | | -0.529036 |
| 7 3 | 1 1 | 22 | | -0.529036 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.058464 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.063692 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.063692 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.037097 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.037097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5266 %
Double Excitation Contribution : 6.4734 %
||T1||/||T2|| : 3.8010
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 | | 0.224998 |
| 5 1 | 1 3 | 13 | | 0.811218 |
| 6 2 | 1 1 | 19 | | 0.315276 |
| 7 3 | 1 1 | 22 | | 0.315276 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.108919 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.112395 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.112395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193418
Printed all double excitations greater than 0.050886
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1531356253 4.1670323350
2 0.2030753659 5.5259618055
3 0.4015010021 10.9253980281
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.034668667665798
@@ 5 2 -108.984728927004937
@@ 5 3 -108.786303290846831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4489 %
Double Excitation Contribution (+/-): 0.1963 % / 0.3548 %
||T1||/||T2|| : 13.4329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697427 |
| 7 3 | 1 1 | 22 | | 0.697427 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.016591 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.016144 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.016591 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.016144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4205 %
Double Excitation Contribution (+/-): 0.1469 % / 0.4325 %
||T1||/||T2|| : 13.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.700856 |
| 7 3 | 1 1 | 22 | | -0.700856 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.017005 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.018089 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.018089 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.017005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6336 %
Double Excitation Contribution (+/-): 0.4572 % / 0.9092 %
||T1||/||T2|| : 8.4963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.980037 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045496 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045496 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037354 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023378
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417048332 6.5771230829
2 0.4855433988 13.2123079744
3 0.7406235436 20.1533917986
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.946099459672283
@@ 6 2 -108.702260894154236
@@ 6 3 -108.447180749366453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2793 %
Double Excitation Contribution : 5.7207 %
||T1||/||T2|| : 4.0596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.964705 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.048385 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.088665 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.129094 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194195
Printed all double excitations greater than 0.047836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6492 %
Double Excitation Contribution : 2.3508 %
||T1||/||T2|| : 6.4451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.978095 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.034666 |
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.041811 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.039627 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.035683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2370 %
Double Excitation Contribution : 17.7630 %
||T1||/||T2|| : 2.1517
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 | | 0.876388 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.093587 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.293003 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.199521 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.096966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.181369
Printed all double excitations greater than 0.084292
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2030259317 5.5246166326
2 0.4348236249 11.8321527208
3 0.7173360381 19.5197065401
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.984778361198707
@@ 6 2 -108.752980668017912
@@ 6 3 -108.470468254831218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4507 %
Double Excitation Contribution (+/-): 0.4921 % / 1.0571 %
||T1||/||T2|| : 7.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.983697 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.027631 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.032666 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.029859 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.041203 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052637 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.041301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3500 %
Double Excitation Contribution (+/-): 0.1474 % / 0.5026 %
||T1||/||T2|| : 12.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.980460 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.017740 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.017608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8276 %
Double Excitation Contribution (+/-): 0.5391 % / 2.6333 %
||T1||/||T2|| : 5.5247
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 | | 0.956789 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.051904 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.049610 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.101047 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.049682 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.048128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035622
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417048332 6.5771230829
2 0.4855433988 13.2123079744
3 0.7406235436 20.1533917986
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.946099459672283
@@ 7 2 -108.702260894154236
@@ 7 3 -108.447180749366453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2793 %
Double Excitation Contribution : 5.7207 %
||T1||/||T2|| : 4.0596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.964705 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.088665 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.048385 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.129094 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194195
Printed all double excitations greater than 0.047836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6492 %
Double Excitation Contribution : 2.3508 %
||T1||/||T2|| : 6.4451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.978095 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.034666 |
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.041811 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.039627 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.035683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2370 %
Double Excitation Contribution : 17.7630 %
||T1||/||T2|| : 2.1517
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 | | 0.876388 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.093587 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.293003 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.199521 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.096966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.181369
Printed all double excitations greater than 0.084292
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2030259317 5.5246166326
2 0.4348236249 11.8321527208
3 0.7173360381 19.5197065401
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.984778361198707
@@ 7 2 -108.752980668017912
@@ 7 3 -108.470468254831218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4507 %
Double Excitation Contribution (+/-): 0.4921 % / 1.0571 %
||T1||/||T2|| : 7.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.983697 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.032666 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.029859 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.027631 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.041203 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.041301 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3500 %
Double Excitation Contribution (+/-): 0.1474 % / 0.5026 %
||T1||/||T2|| : 12.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.980460 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.017740 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.017608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8276 %
Double Excitation Contribution (+/-): 0.5391 % / 2.6333 %
||T1||/||T2|| : 5.5247
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 | | 0.956789 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.051904 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.049610 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.049682 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.101047 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.048128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035622
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2480481255 6.7497328462
2 0.2777302526 7.5574246100
3 1.1237237904 30.5780798062
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.939756167395089
@@ 8 2 -108.910074040329434
@@ 8 3 -108.064080502529251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0253 %
Double Excitation Contribution : 1.9747 %
||T1||/||T2|| : 7.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.697049 |
| 7 2 | 1 1 | 4 | | -0.697048 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.036968 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.035519 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.035519 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.036968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4694 %
Double Excitation Contribution : 2.5306 %
||T1||/||T2|| : 6.2061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695602 |
| 7 2 | 1 1 | 4 | | 0.695601 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.034404 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.039733 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.039733 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.034404 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.045758 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.045758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0924 %
Double Excitation Contribution : 10.9076 %
||T1||/||T2|| : 2.8580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.664264 |
| 7 2 | 2 1 | 5 | | 0.664244 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.113757 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.132646 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.132643 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.113761 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.070946 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.070947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.188777
Printed all double excitations greater than 0.066053
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2030671088 5.5257371166
2 0.2425531347 6.6002065385
3 1.1172189350 30.4010736866
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.984737184167628
@@ 8 2 -108.945251158262252
@@ 8 3 -108.070585357930739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4202 %
Double Excitation Contribution (+/-): 0.1470 % / 0.4327 %
||T1||/||T2|| : 13.0950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700855 |
| 7 2 | 1 1 | 4 | | 0.700855 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.016235 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.018875 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.018875 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.016235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2172 %
Double Excitation Contribution (+/-): 0.1758 % / 0.6071 %
||T1||/||T2|| : 11.2579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701186 |
| 7 2 | 1 1 | 4 | | -0.701186 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.021250 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.021250 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022630 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1323 %
Double Excitation Contribution (+/-): 0.5538 % / 2.3139 %
||T1||/||T2|| : 5.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.692418 |
| 7 2 | 2 1 | 5 | | 0.692418 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.051444 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.061125 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.061125 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.051444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.033869
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.1878042929193100
Iter. 1: Coupled cluster CCSD energy : -108.9836207404407418
Iter. 2: Coupled cluster CCSD energy : -109.0600158101694035
Iter. 3: Coupled cluster CCSD energy : -109.0666770228380784
Iter. 4: Coupled cluster CCSD energy : -109.0749759260953198
Iter. 5: Coupled cluster CCSD energy : -109.0770862643838228
Iter. 6: Coupled cluster CCSD energy : -109.0776252557052288
Iter. 7: Coupled cluster CCSD energy : -109.0778015395129188
Iter. 8: Coupled cluster CCSD energy : -109.0778290110129518
Iter. 9: Coupled cluster CCSD energy : -109.0778209742587848
Iter. 10: Coupled cluster CCSD energy : -109.0778242060288505
Iter. 11: Coupled cluster CCSD energy : -109.0778203693049022
Iter. 12: Coupled cluster CCSD energy : -109.0778207668889479
Iter. 13: Coupled cluster CCSD energy : -109.0778203189922380
Iter. 14: Coupled cluster CCSD energy : -109.0778201487748476
Iter. 15: Coupled cluster CCSD energy : -109.0778200177418853
Iter. 16: Coupled cluster CCSD energy : -109.0778200050970241
Iter. 17: Coupled cluster CCSD energy : -109.0778200032832501
CCSD energy converged to within 0.10D-07 is -109.077820003283
Final 2-norm of the CC vector function: 1.62735452D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6499349191
Total RSTAR energy: -109.1878042929
Total CCSD energy: -109.0778200033
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2977778792 8.1029482809
2 0.3647111824 9.9242961087
3 0.4414342059 12.0120357803
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.780042124054702
@@ 1 2 -108.713108820931026
@@ 1 3 -108.636385797377898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5469 %
Double Excitation Contribution : 99.4531 %
||T1||/||T2|| : 0.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.046386 |
| 3 3 | 1 1 | 18 | | -0.046385 |
| 5 5 | 1 2 | 26 | | 0.027633 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.397540 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.397539 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.763767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.014791
Printed all double excitations greater than 0.199452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285325 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.570651 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285325 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285324 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.570650 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285326 |
+=============================================================================+
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 : 12.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0868 %
Double Excitation Contribution : 99.9132 %
||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 | 16 | | -0.020078 |
| 3 3 | 1 1 | 18 | | 0.020078 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.694691 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.694690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.005892
Printed all double excitations greater than 0.199913
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 6.28050613D-01 4.38602867D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 6.28050613D-01-4.38602867D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.57611399
2 0.62805061
3 0.62805061
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00438603
3 -0.00438603
==== 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 0.2965863783 8.0705258912
2 0.4875230462 13.2661769211
3 0.4947849542 13.4637834910
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.781233624988730
@@ 1 2 -108.590296957093031
@@ 1 3 -108.583035049046558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0939 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8613 %
||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 | 16 | | -0.021218 |
| 3 3 | 1 1 | 18 | | 0.021218 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.985225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.006130
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4110 %
Double Excitation Contribution (+/-): 11.6462 % / 84.9428 %
||T1||/||T2|| : 0.1879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.126743 |
| 3 3 | 1 1 | 18 | | -0.126743 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.224588 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.224588 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.872210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.036938
Printed all double excitations greater than 0.196559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3963 %
Double Excitation Contribution (+/-): 76.5073 % / 18.0964 %
||T1||/||T2|| : 0.2388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.080545 |
| 3 3 | 1 1 | 18 | | 0.080545 |
| 5 5 | 1 2 | 26 | | 0.197273 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.229609 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.284113 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.229609 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.284113 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.805268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.046460
Printed all double excitations greater than 0.194529
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3808614460 10.3637671374
2 0.4907484730 13.3539452504
3 0.5216864349 14.1958100175
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.696958557300633
@@ 2 2 -108.587071530240209
@@ 2 3 -108.556133568372516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6160 %
Double Excitation Contribution : 72.3840 %
||T1||/||T2|| : 0.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.517628 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.643843 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.189423 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.482431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.105102
Printed all double excitations greater than 0.170158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7974 %
Double Excitation Contribution : 80.2026 %
||T1||/||T2|| : 0.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.441038 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.724876 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.414505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.088988
Printed all double excitations greater than 0.179112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9264 %
Double Excitation Contribution : 49.0736 %
||T1||/||T2|| : 1.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.708646 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.198234 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.371213 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.147026 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.221507 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.358568 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.159636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.142725
Printed all double excitations greater than 0.140105
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3640108255 9.9052384295
2 0.3721703958 10.1272716314
3 0.4347822466 11.8310267593
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.713809177775019
@@ 2 2 -108.705649607494848
@@ 2 3 -108.643037756705922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4749 %
Double Excitation Contribution (+/-): 8.7233 % / 89.8018 %
||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 | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.095527 |
| 6 5 | 1 2 | 16 | | -0.064544 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.619615 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.287966 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.679089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.024289
Printed all double excitations greater than 0.198520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1616 %
Double Excitation Contribution (+/-): 3.6701 % / 13.1683 %
||T1||/||T2|| : 2.2223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.904785 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.258958 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.186558 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.221447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.182386
Printed all double excitations greater than 0.082069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.3348 %
Double Excitation Contribution (+/-): 25.9401 % / 26.7251 %
||T1||/||T2|| : 0.9480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.682567 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.501717 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.387559 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.292635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.137601
Printed all double excitations greater than 0.145142
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3808614460 10.3637671381
2 0.4907484730 13.3539452486
3 0.5216864359 14.1958100450
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.696958557273391
@@ 3 2 -108.587071530308350
@@ 3 3 -108.556133567360973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6160 %
Double Excitation Contribution : 72.3840 %
||T1||/||T2|| : 0.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.517628 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.189423 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.643843 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.482431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.105102
Printed all double excitations greater than 0.170158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7974 %
Double Excitation Contribution : 80.2026 %
||T1||/||T2|| : 0.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.441038 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.414486 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.724895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.088988
Printed all double excitations greater than 0.179112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9264 %
Double Excitation Contribution : 49.0736 %
||T1||/||T2|| : 1.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.708646 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.198233 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.146998 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.371186 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.221502 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.159664 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.358596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.142725
Printed all double excitations greater than 0.140105
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3640108253 9.9052384231
2 0.3721703960 10.1272716376
3 0.4347822467 11.8310267621
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.713809178010678
@@ 3 2 -108.705649607267375
@@ 3 3 -108.643037756602567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4749 %
Double Excitation Contribution (+/-): 8.7233 % / 89.8018 %
||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 | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.095527 |
| 7 5 | 1 2 | 16 | | 0.064544 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.619616 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.287966 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.679088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.024289
Printed all double excitations greater than 0.198520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1616 %
Double Excitation Contribution (+/-): 3.6701 % / 13.1683 %
||T1||/||T2|| : 2.2223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.904785 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.221446 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.258959 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.186558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.182386
Printed all double excitations greater than 0.082069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.3348 %
Double Excitation Contribution (+/-): 25.9401 % / 26.7251 %
||T1||/||T2|| : 0.9480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.682567 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.387553 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.501717 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.292642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.137601
Printed all double excitations greater than 0.145142
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3647110894 9.9242935789
2 0.4414342089 12.0120358629
3 0.4461465303 12.1402646495
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.713108913899404
@@ 4 2 -108.636385794342544
@@ 4 3 -108.631673473000177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.495516 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.495511 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.495512 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495515 |
+=============================================================================+
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 : 12.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0439 %
Double Excitation Contribution : 99.9561 %
||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 | 6 | | -0.014278 |
| 3 2 | 1 1 | 4 | | -0.014278 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520711 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.467697 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.520711 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.467698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.004190
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6684 %
Double Excitation Contribution : 98.3316 %
||T1||/||T2|| : 0.1303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.088447 |
| 3 2 | 1 1 | 4 | | 0.088447 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.212729 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.435502 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.489263 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.435502 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.025833
Printed all double excitations greater than 0.198325
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2965864383 8.0705275233
2 0.3566588970 9.7051822781
3 0.4657871222 12.6747123409
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.781233565011490
@@ 4 2 -108.721161106285635
@@ 4 3 -108.612032881133203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0939 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8613 %
||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 | 6 | | 0.021218 |
| 3 2 | 1 1 | 4 | | 0.021218 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493781 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491445 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493781 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.006129
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3225 %
Double Excitation Contribution (+/-): 0.1058 % / 99.5717 %
||T1||/||T2|| : 0.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.039577 |
| 3 2 | 1 1 | 4 | | -0.039577 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.496173 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.487212 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.496173 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.011357
Printed all double excitations greater than 0.199677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9078 %
Double Excitation Contribution (+/-): 8.2164 % / 87.8759 %
||T1||/||T2|| : 0.2017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.134829 |
| 3 2 | 1 1 | 4 | | 0.134829 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.335396 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.412820 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.414816 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.412820 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.414816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
Printed all single excitations greater than 0.039536
Printed all double excitations greater than 0.196053
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2153227206 5.8592292786
2 0.3435348733 9.3480594276
3 0.6470361022 17.6067479743
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.862497282712852
@@ 5 2 -108.734285129956248
@@ 5 3 -108.430783901097811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8327 %
Double Excitation Contribution : 4.1673 %
||T1||/||T2|| : 4.7955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.689023 |
| 7 3 | 1 1 | 22 | | -0.689023 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.077990 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.077990 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062958 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.042589 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062958 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.042589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9260 %
Double Excitation Contribution : 4.0740 %
||T1||/||T2|| : 4.8524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.671060 |
| 6 2 | 1 1 | 19 | | -0.495190 |
| 7 3 | 1 1 | 22 | | -0.495190 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.065605 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.045359 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.049128 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045359 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.049128 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.051174 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.051174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195884
Printed all double excitations greater than 0.040368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9343 %
Double Excitation Contribution : 9.0657 %
||T1||/||T2|| : 3.1671
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 | | 0.290284 |
| 5 1 | 1 3 | 13 | | 0.692160 |
| 6 2 | 1 1 | 19 | | 0.379986 |
| 7 3 | 1 1 | 22 | | 0.379986 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.111696 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.103954 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.103954 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061849 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.107755 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061849 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.107755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190719
Printed all double excitations greater than 0.060218
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0602730784 1.6401138943
2 0.1346177255 3.6631346494
3 0.3612033603 9.8288434144
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.017546924867233
@@ 5 2 -108.943202277808666
@@ 5 3 -108.716616643005509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5112 %
Double Excitation Contribution (+/-): 0.1385 % / 0.3504 %
||T1||/||T2|| : 14.2675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697080 |
| 7 3 | 1 1 | 22 | | 0.697080 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 205 | -0.003574 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.008552 |
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.004634 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.008552 |
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.004634 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007364 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007364 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.006246 |
| 1 1 5 1 | 4 1 2 2 | 33 6 | (-) 203 | -0.003574 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.006246 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003155 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003155 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003771 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.006553 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005317 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.004477 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004178 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003945 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003431 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004067 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005635 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005371 |
| 7 3 3 3 | 1 2 1 1 | 22 19 | (+) 634 | 0.003240 |
| 1 3 5 3 | 5 2 2 1 | 34 19 | (-) 646 | 0.004985 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.004477 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004067 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005635 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005371 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.010854 |
| 5 5 1 5 | 1 3 3 1 | 13 22 | (+) 727 | 0.003240 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.003518 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003771 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.010605 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.005317 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.005651 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.006553 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004178 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003945 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003431 |
| 1 5 5 5 | 1 3 1 1 | 25 22 | (-) 739 | 0.004985 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.005928 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.005928 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003651 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011240 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.006178 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011240 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004229 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003301 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002934 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003297 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003198 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.007474 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004824 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.002931 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004824 |
| 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | 0.003776 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007542 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.005696 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.006490 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.005122 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013680 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.002967 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003079 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.012074 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.012074 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.004385 |
| 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | 0.003153 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003079 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007905 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.004244 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003016 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011240 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003651 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011240 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.006178 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004229 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003301 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002934 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004824 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003297 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003198 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.007474 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004824 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.002931 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003079 |
| 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003776 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007542 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005696 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006490 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013680 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.005122 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.012074 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002967 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003079 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007905 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.004385 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.012074 |
| 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | 0.003153 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.004244 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003016 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.010605 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.010854 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005651 |
| 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.003518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4277 %
Double Excitation Contribution (+/-): 0.0737 % / 0.4985 %
||T1||/||T2|| : 13.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.700766 |
| 7 3 | 1 1 | 22 | | -0.700766 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.021686 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.021686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9103 %
Double Excitation Contribution (+/-): 0.1645 % / 0.9252 %
||T1||/||T2|| : 9.5272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.977250 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.036852 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.036852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020878
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2090987492 5.6898664022
2 0.4209077784 11.4534832758
3 0.6224719990 16.9383247242
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.868721254087930
@@ 6 2 -108.656912224854466
@@ 6 3 -108.455348004304568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4979 %
Double Excitation Contribution : 5.5021 %
||T1||/||T2|| : 4.1443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.966785 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.073404 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.133116 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.075399 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194420
Printed all double excitations greater than 0.046913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1244 %
Double Excitation Contribution : 3.8756 %
||T1||/||T2|| : 4.9802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.967835 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.044826 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.071466 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.049707 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.042886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196086
Printed all double excitations greater than 0.039373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6690 %
Double Excitation Contribution : 50.3310 %
||T1||/||T2|| : 0.9934
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 | | 0.678481 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.530157 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.188521 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.366379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.140952
Printed all double excitations greater than 0.141889
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1625447861 4.4230686263
2 0.3679657889 10.0128584584
3 0.6292697150 17.1232999869
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.915275217168073
@@ 6 2 -108.709854214364569
@@ 6 3 -108.448550288272429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8745 %
Double Excitation Contribution (+/-): 0.1609 % / 0.9646 %
||T1||/||T2|| : 9.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986557 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.027278 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021829 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031011 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.045181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1476 %
Double Excitation Contribution (+/-): 0.0929 % / 0.7595 %
||T1||/||T2|| : 10.7853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.979428 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.021045 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.027680 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.018535 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.018849 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.4441 %
Double Excitation Contribution (+/-): 2.1180 % / 29.4380 %
||T1||/||T2|| : 1.4727
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 | | 0.811226 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.265847 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.135909 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.421956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.165462
Printed all double excitations greater than 0.112349
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2090987492 5.6898664022
2 0.4209077784 11.4534832758
3 0.6224719990 16.9383247242
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.868721254087930
@@ 7 2 -108.656912224854466
@@ 7 3 -108.455348004304568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4979 %
Double Excitation Contribution : 5.5021 %
||T1||/||T2|| : 4.1443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.966785 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.073404 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.133116 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.075399 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194420
Printed all double excitations greater than 0.046913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1244 %
Double Excitation Contribution : 3.8756 %
||T1||/||T2|| : 4.9802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.967835 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.044826 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.071466 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.049707 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.042886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196086
Printed all double excitations greater than 0.039373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6690 %
Double Excitation Contribution : 50.3310 %
||T1||/||T2|| : 0.9934
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 | | 0.678481 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.530157 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.188521 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.366379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.140952
Printed all double excitations greater than 0.141889
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1625447861 4.4230686263
2 0.3679657889 10.0128584584
3 0.6292697150 17.1232999869
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.915275217168059
@@ 7 2 -108.709854214364569
@@ 7 3 -108.448550288272429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8745 %
Double Excitation Contribution (+/-): 0.1609 % / 0.9646 %
||T1||/||T2|| : 9.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986557 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021829 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.027278 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031011 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.045181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1476 %
Double Excitation Contribution (+/-): 0.0929 % / 0.7595 %
||T1||/||T2|| : 10.7853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.979428 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.021045 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.027680 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.018535 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.018849 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.021240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.4441 %
Double Excitation Contribution (+/-): 2.1180 % / 29.4380 %
||T1||/||T2|| : 1.4727
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 | | 0.811226 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.265847 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.135909 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.421956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.165462
Printed all double excitations greater than 0.112349
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1931274850 5.2552661966
2 0.2153227301 5.8592295387
3 0.9311253538 25.3372097497
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.884692518255051
@@ 8 2 -108.862497273153423
@@ 8 3 -108.146694649489703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3339 %
Double Excitation Contribution : 2.6661 %
||T1||/||T2|| : 6.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.694159 |
| 7 2 | 1 1 | 4 | | -0.694159 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.038678 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.036105 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.036105 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.038678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8326 %
Double Excitation Contribution : 4.1674 %
||T1||/||T2|| : 4.7954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689023 |
| 7 2 | 1 1 | 4 | | 0.689023 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.045134 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.045134 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.062954 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.042616 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.062954 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.042616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5394 %
Double Excitation Contribution : 99.4606 %
||T1||/||T2|| : 0.0736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.018727 |
| 7 2 | 1 1 | 4 | | 0.018723 |
| 8 1 | 1 3 | 3 | | 0.067079 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.650852 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.651058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.014689
Printed all double excitations greater than 0.199460
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1346168195 3.6631099975
2 0.1732970947 4.7156538266
3 0.7258824487 19.7522662032
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.943203183749461
@@ 8 2 -108.904522908574222
@@ 8 3 -108.351937554569417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4277 %
Double Excitation Contribution (+/-): 0.0737 % / 0.4986 %
||T1||/||T2|| : 13.1809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700766 |
| 7 2 | 1 1 | 4 | | 0.700766 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.016348 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.016348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0235 %
Double Excitation Contribution (+/-): 0.0890 % / 0.8875 %
||T1||/||T2|| : 10.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700156 |
| 7 2 | 1 1 | 4 | | -0.700156 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.020478 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.020478 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.031133 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.020842 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.031133 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.020842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4738 %
Double Excitation Contribution (+/-): 0.4262 % / 98.1000 %
||T1||/||T2|| : 0.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.042280 |
| 8 1 | 1 3 | 3 | | -0.112170 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.687808 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.687808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.024280
Printed all double excitations greater than 0.198521
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.0778200032832501
Iter. 1: Coupled cluster CC3 energy : -109.1262900211739151
Iter. 2: Coupled cluster CC3 energy : -109.1117314273575829
Iter. 3: Coupled cluster CC3 energy : -109.1134119500884765
Iter. 4: Coupled cluster CC3 energy : -109.1143018634516721
Iter. 5: Coupled cluster CC3 energy : -109.1146987803347059
Iter. 6: Coupled cluster CC3 energy : -109.1149485586891217
Iter. 7: Coupled cluster CC3 energy : -109.1150481024157131
Iter. 8: Coupled cluster CC3 energy : -109.1150602996424936
Iter. 9: Coupled cluster CC3 energy : -109.1150606548820434
Iter. 10: Coupled cluster CC3 energy : -109.1150604041769014
Iter. 11: Coupled cluster CC3 energy : -109.1150607158904222
Iter. 12: Coupled cluster CC3 energy : -109.1150606694349392
Iter. 13: Coupled cluster CC3 energy : -109.1150607347813661
Iter. 14: Coupled cluster CC3 energy : -109.1150607509844832
Iter. 15: Coupled cluster CC3 energy : -109.1150607627327105
Iter. 16: Coupled cluster CC3 energy : -109.1150607723318018
CC3 energy converged to within 0.10D-07 is -109.115060772332
Final 2-norm of the CC vector function: 2.00727191D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6499349191
Total RSTAR energy: -109.0778200033
Total CC3 energy: -109.1150607723
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.441434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2410170653 6.5584079663
2 0.3181588835 8.6575436198
3 0.3773879166 10.2692475936
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.874043706984239
@@ 1 2 -108.796901888793641
@@ 1 3 -108.737672855776310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4007 %
Double Excitation Contribution : 99.5993 %
||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 | 16 | | -0.041469 |
| 3 3 | 1 1 | 18 | | -0.041469 |
| 5 5 | 1 2 | 26 | | 0.012735 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.398655 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.398655 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.758279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.012660
Printed all double excitations greater than 0.199599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285201 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.570402 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285201 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285201 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.570401 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285201 |
+=============================================================================+
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 : 10.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1847 %
Double Excitation Contribution : 99.8153 %
||T1||/||T2|| : 0.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.028414 |
| 2 2 | 2 1 | 17 | | -0.008607 |
| 3 3 | 1 1 | 18 | | -0.028414 |
| 3 3 | 2 1 | 19 | | 0.008607 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.280836 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.280836 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.599681 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.599681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.008595
Printed all double excitations greater than 0.199815
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= 0.377388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242732 6.605078
2 0.319688 8.699159
3 0.379638 10.330465
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= 0.379638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242674 6.603491
2 0.319635 8.697724
3 0.379562 10.328404
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.735498907758029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4056 %
Double Excitation Contribution : 99.5944 %
||T1||/||T2|| : 0.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.041687 |
| 3 3 | 1 1 | 18 | | -0.041687 |
| 5 5 | 1 2 | 26 | | 0.013231 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.398695 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.398695 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.758253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.012738
Printed all double excitations greater than 0.199594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285210 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.570404 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285210 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285205 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.570394 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285205 |
+=============================================================================+
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 : 10.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1834 %
Double Excitation Contribution : 99.8166 %
||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 | 16 | | 0.028364 |
| 3 3 | 1 1 | 18 | | -0.028364 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.277646 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.277646 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.603070 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.603070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.008566
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
CC3 excitation energies with Omega= 0.319635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244232 6.645885
2 0.321012 8.735176
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= 0.321012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244197 6.644951
2 0.320981 8.734331
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 -108.794080011929225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4100 %
Double Excitation Contribution : 99.5900 %
||T1||/||T2|| : 0.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.041871 |
| 3 3 | 1 1 | 18 | | -0.041871 |
| 5 5 | 1 2 | 26 | | 0.013696 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.398751 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.398751 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.758213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.012807
Printed all double excitations greater than 0.199590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285213 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.570408 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285213 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285207 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.570398 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285207 |
+=============================================================================+
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= 0.244197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246104 6.696828
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246059 6.695596
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.869002126228906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4155 %
Double Excitation Contribution : 99.5845 %
||T1||/||T2|| : 0.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.042096 |
| 3 3 | 1 1 | 18 | | -0.042096 |
| 5 5 | 1 2 | 26 | | 0.014263 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.398823 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.398823 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.758165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.012891
Printed all double excitations greater than 0.199584
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.494785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2422376928 6.5916229300
2 0.4178716958 11.3708672644
3 0.4211928580 11.4612406853
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.872823079492719
@@ 1 2 -108.697189076550387
@@ 1 3 -108.693867914340558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0947 %
Double Excitation Contribution (+/-): 0.0449 % / 99.8604 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.021433 |
| 3 3 | 1 1 | 18 | | 0.021433 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006154
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4783 %
Double Excitation Contribution (+/-): 12.3956 % / 86.1261 %
||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 | 16 | | 0.082074 |
| 2 2 | 2 1 | 17 | | -0.024978 |
| 3 3 | 1 1 | 18 | | -0.082074 |
| 3 3 | 2 1 | 19 | | 0.024978 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.235105 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.235105 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.877530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.024317
Printed all double excitations greater than 0.198516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1333 %
Double Excitation Contribution (+/-): 76.1316 % / 20.7351 %
||T1||/||T2|| : 0.1799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.035446 |
| 3 3 | 1 1 | 18 | | 0.035446 |
| 5 5 | 1 2 | 26 | | 0.166069 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.240708 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.300527 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.240708 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.300527 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.795398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.035402
Printed all double excitations greater than 0.196842
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= 0.421193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244227 6.645748
2 0.420481 11.441863
3 0.424011 11.537928
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= 0.424011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244152 6.643716
2 0.420384 11.439218
3 0.423906 11.535078
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= 0.423906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244155 6.643792
2 0.420387 11.439311
3 0.423910 11.535179
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 -108.691150746321028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0947 %
Double Excitation Contribution (+/-): 0.0449 % / 99.8604 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.021433 |
| 3 3 | 1 1 | 18 | | 0.021433 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006154
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5339 %
Double Excitation Contribution (+/-): 12.3647 % / 86.1014 %
||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 | 16 | | 0.083700 |
| 2 2 | 2 1 | 17 | | -0.025140 |
| 3 3 | 1 1 | 18 | | -0.083700 |
| 3 3 | 2 1 | 19 | | 0.025140 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.234696 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.234696 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.877474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.024771
Printed all double excitations greater than 0.198460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1933 %
Double Excitation Contribution (+/-): 76.1103 % / 20.6964 %
||T1||/||T2|| : 0.1816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.036853 |
| 3 3 | 1 1 | 18 | | 0.036853 |
| 5 5 | 1 2 | 26 | | 0.167196 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.240519 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.300316 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.240519 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.300316 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.795418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.035740
Printed all double excitations greater than 0.196781
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= 0.420387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244248 6.646328
2 0.420508 11.442612
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= 0.420508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244245 6.646241
2 0.420504 11.442504
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 -108.694556460840616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0947 %
Double Excitation Contribution (+/-): 0.0449 % / 99.8604 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.021435 |
| 3 3 | 1 1 | 18 | | 0.021435 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006155
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5359 %
Double Excitation Contribution (+/-): 12.3654 % / 86.0987 %
||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 | 16 | | 0.083753 |
| 2 2 | 2 1 | 17 | | -0.025152 |
| 3 3 | 1 1 | 18 | | -0.083753 |
| 3 3 | 2 1 | 19 | | 0.025152 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.234701 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.234701 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.877458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.024786
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= 0.244245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248622 6.765349
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248519 6.762542
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248521 6.762608
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 -108.866539475979053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0948 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8604 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.021446 |
| 3 3 | 1 1 | 18 | | 0.021446 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006159
Printed all double excitations greater than 0.199905
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.521686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3091636283 8.4127702737
2 0.3723705050 10.1327168796
3 0.4185008523 11.3879874848
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.805897144020918
@@ 2 2 -108.742690267346219
@@ 2 3 -108.696559920007118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7926 %
Double Excitation Contribution : 88.2074 %
||T1||/||T2|| : 0.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.335664 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.692964 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213284 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.561132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.068681
Printed all double excitations greater than 0.187838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1327 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 2 | 3 1 | 9 | | 0.009110 |
| 4 3 | 1 1 | 12 | | 0.009110 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493656 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493652 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493653 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.002577
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5719 %
Double Excitation Contribution : 97.4281 %
||T1||/||T2|| : 0.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.155474 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.398827 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.830219 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.263616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.032074
Printed all double excitations greater than 0.197411
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= 0.418501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313278 8.524726
2 0.376428 10.243129
3 0.422570 11.498708
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= 0.422570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313125 8.520567
2 0.376275 10.238955
3 0.422417 11.494551
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= 0.422417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313131 8.520733
2 0.376280 10.239112
3 0.422423 11.494706
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.692638095534832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2774 %
Double Excitation Contribution : 87.7226 %
||T1||/||T2|| : 0.3741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.342659 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.691625 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212340 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.559086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.070078
Printed all double excitations greater than 0.187321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2391 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 2 | 3 1 | 9 | | 0.009130 |
| 4 3 | 1 1 | 12 | | 0.009130 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493523 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493523 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493523 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.002582
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8203 %
Double Excitation Contribution : 97.1797 %
||T1||/||T2|| : 0.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.163165 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.393722 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.829612 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.267606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.033587
Printed all double excitations greater than 0.197160
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= 0.376280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314843 8.567326
2 0.377987 10.285550
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= 0.377987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314784 8.565720
2 0.377925 10.283859
Converged root to diff. 0.000062 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.737135911600092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4768 %
Double Excitation Contribution : 87.5232 %
||T1||/||T2|| : 0.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.345492 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.691049 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211972 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.558257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.070645
Printed all double excitations greater than 0.187108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2839 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 2 | 3 1 | 9 | | 0.009144 |
| 4 3 | 1 1 | 12 | | 0.009144 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493469 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493469 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493469 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.002586
Printed all double excitations greater than 0.199983
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317030 8.626829
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316953 8.624723
Converged root to diff. 0.000077 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.798108041728511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7501 %
Double Excitation Contribution : 87.2499 %
||T1||/||T2|| : 0.3823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.349339 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.690367 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211469 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.556994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.071415
Printed all double excitations greater than 0.186815
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.434782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2856482409 7.7728840311
2 0.3187759605 8.6743351367
3 0.3892842196 10.5929624664
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.829412531465522
@@ 2 2 -108.796284811880369
@@ 2 3 -108.725776552731460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2551 %
Double Excitation Contribution (+/-): 8.2949 % / 89.4501 %
||T1||/||T2|| : 0.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.085351 |
| 6 5 | 1 2 | 16 | | -0.118525 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.624628 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.280112 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.673119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.030034
Printed all double excitations greater than 0.197732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1496 %
Double Excitation Contribution (+/-): 22.2591 % / 40.5913 %
||T1||/||T2|| : 0.7688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.604970 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.191524 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.465864 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.509351 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.302163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.121901
Printed all double excitations greater than 0.158557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2459 %
Double Excitation Contribution (+/-): 4.1647 % / 52.5894 %
||T1||/||T2|| : 0.8729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.651548 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.355908 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.198068 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.165824 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.585144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.131523
Printed all double excitations greater than 0.150671
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= 0.389284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287463 7.822262
2 0.320713 8.727046
3 0.347551 9.457348
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= 0.347551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289064 7.865826
2 0.322408 8.773166
3 0.349150 9.500849
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= 0.349150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289003 7.864159
2 0.322366 8.772018
3 0.349089 9.499204
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 -108.765971447696899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1452 %
Double Excitation Contribution (+/-): 8.2797 % / 89.5750 %
||T1||/||T2|| : 0.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.085946 |
| 6 5 | 1 2 | 16 | | -0.113345 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.624926 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.279902 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.673774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.029293
Printed all double excitations greater than 0.197843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0830 %
Double Excitation Contribution (+/-): 21.4464 % / 39.4706 %
||T1||/||T2|| : 0.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.620523 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.193065 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.457215 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.502429 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.294488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.125033
Printed all double excitations greater than 0.156099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1135 %
Double Excitation Contribution (+/-): 0.1043 % / 99.7822 %
||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 | 9 | | -0.023824 |
| 4 3 | 1 1 | 12 | | -0.023824 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.494161 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.494162 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494163 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.494162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006738
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= 0.322366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290003 7.891384
2 0.323392 8.799943
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= 0.323392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289965 7.890340
2 0.323362 8.799114
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.791699260678413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1130 %
Double Excitation Contribution (+/-): 8.2823 % / 89.6047 %
||T1||/||T2|| : 0.1469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.086112 |
| 6 5 | 1 2 | 16 | | -0.111785 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.625076 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.279960 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.673850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.029072
Printed all double excitations greater than 0.197876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6261 %
Double Excitation Contribution (+/-): 21.2186 % / 39.1553 %
||T1||/||T2|| : 0.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.624822 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.193519 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.454761 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.500437 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.292315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.125899
Printed all double excitations greater than 0.155401
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291182 7.923460
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291137 7.922253
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 -108.823923320675718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0771 %
Double Excitation Contribution (+/-): 8.2810 % / 89.6419 %
||T1||/||T2|| : 0.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.086312 |
| 6 5 | 1 2 | 16 | | -0.110008 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.625214 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.279953 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.673997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.028824
Printed all double excitations greater than 0.197912
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.521686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3091633446 8.4127625542
2 0.3723705115 10.1327170565
3 0.4185009781 11.3879909077
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.805897427709553
@@ 3 2 -108.742690260846118
@@ 3 3 -108.696559794218572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7926 %
Double Excitation Contribution : 88.2074 %
||T1||/||T2|| : 0.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.335663 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213283 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.692964 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.561133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.068681
Printed all double excitations greater than 0.187838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1327 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 | 10 | | 0.009110 |
| 4 2 | 1 1 | 7 | | -0.009110 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493657 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493649 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493655 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.002577
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5715 %
Double Excitation Contribution : 97.4285 %
||T1||/||T2|| : 0.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.155462 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.398819 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.263618 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.830223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.032072
Printed all double excitations greater than 0.197412
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= 0.418501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313278 8.524726
2 0.376428 10.243129
3 0.422570 11.498707
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= 0.422570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313125 8.520567
2 0.376275 10.238955
3 0.422417 11.494551
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= 0.422417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313131 8.520733
2 0.376280 10.239112
3 0.422423 11.494706
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 -108.692638099610335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2775 %
Double Excitation Contribution : 87.7225 %
||T1||/||T2|| : 0.3741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.342660 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212341 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.691625 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.559086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.070078
Printed all double excitations greater than 0.187321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2391 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 | 10 | | 0.009130 |
| 4 2 | 1 1 | 7 | | -0.009130 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493523 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493523 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493523 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.002582
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8203 %
Double Excitation Contribution : 97.1797 %
||T1||/||T2|| : 0.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.163166 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.393723 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.267606 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.829612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.033588
Printed all double excitations greater than 0.197160
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= 0.376280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314843 8.567326
2 0.377987 10.285551
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= 0.377987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314784 8.565720
2 0.377925 10.283859
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 -108.737135899156314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4768 %
Double Excitation Contribution : 87.5232 %
||T1||/||T2|| : 0.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.345492 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211972 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.691049 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.558257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.070645
Printed all double excitations greater than 0.187108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2839 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 | 10 | | 0.009144 |
| 4 2 | 1 1 | 7 | | -0.009144 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493469 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493469 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493469 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.002586
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= 0.314784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317030 8.626829
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316953 8.624723
Converged root to diff. 0.000077 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.798108041627884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7501 %
Double Excitation Contribution : 87.2499 %
||T1||/||T2|| : 0.3823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.349339 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211469 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.690367 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.556994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.071415
Printed all double excitations greater than 0.186815
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.434782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2856482110 7.7728832194
2 0.3187759767 8.6743355790
3 0.3457391720 9.4080414464
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.829412561294973
@@ 3 2 -108.796284795628068
@@ 3 3 -108.769321600307393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2551 %
Double Excitation Contribution (+/-): 8.2949 % / 89.4500 %
||T1||/||T2|| : 0.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.085349 |
| 7 5 | 1 2 | 16 | | 0.118526 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.624628 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.280113 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.673120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.030034
Printed all double excitations greater than 0.197732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1496 %
Double Excitation Contribution (+/-): 22.2591 % / 40.5913 %
||T1||/||T2|| : 0.7688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.604970 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.509354 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.191522 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.465864 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.302159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.121901
Printed all double excitations greater than 0.158556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1125 %
Double Excitation Contribution (+/-): 0.1045 % / 99.7830 %
||T1||/||T2|| : 0.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.023720 |
| 4 2 | 1 1 | 7 | | -0.023721 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494181 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494179 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494179 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006709
Printed all double excitations greater than 0.199887
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= 0.345739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289132 7.867671
2 0.322479 8.775109
3 0.349218 9.502694
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= 0.349218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289001 7.864110
2 0.322343 8.771393
3 0.349087 9.499139
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= 0.349087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289006 7.864246
2 0.322346 8.771487
3 0.349092 9.499273
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.765968892702588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1423 %
Double Excitation Contribution (+/-): 8.2883 % / 89.5694 %
||T1||/||T2|| : 0.1480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.085932 |
| 7 5 | 1 2 | 16 | | 0.113227 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.625001 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.280049 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.673661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.029273
Printed all double excitations greater than 0.197846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0566 %
Double Excitation Contribution (+/-): 21.4578 % / 39.4856 %
||T1||/||T2|| : 0.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.620312 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.502521 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.193190 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.457337 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.294500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.124991
Printed all double excitations greater than 0.156132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1135 %
Double Excitation Contribution (+/-): 0.1043 % / 99.7822 %
||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 3 | 3 1 | 10 | | 0.023826 |
| 4 2 | 1 1 | 7 | | -0.023826 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494162 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494161 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494161 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.006739
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= 0.322346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290004 7.891405
2 0.323395 8.800026
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= 0.323395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289965 7.890343
2 0.323359 8.799036
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.791702146574252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1129 %
Double Excitation Contribution (+/-): 8.2827 % / 89.6045 %
||T1||/||T2|| : 0.1469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.086113 |
| 7 5 | 1 2 | 16 | | 0.111778 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.625084 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.279966 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.673842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.029071
Printed all double excitations greater than 0.197876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6247 %
Double Excitation Contribution (+/-): 21.2194 % / 39.1560 %
||T1||/||T2|| : 0.8101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.624810 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.500439 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.193544 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.454769 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.292308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.125896
Printed all double excitations greater than 0.155403
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291182 7.923460
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291137 7.922253
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 -108.823923308795784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0770 %
Double Excitation Contribution (+/-): 8.2813 % / 89.6417 %
||T1||/||T2|| : 0.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.086313 |
| 7 5 | 1 2 | 16 | | 0.110004 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.625216 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.279959 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.673994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.028824
Printed all double excitations greater than 0.197912
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.446147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3180438123 8.6544123711
2 0.3772171242 10.2646000969
3 0.3922870042 10.6746723918
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.797016960069612
@@ 4 2 -108.737843648140426
@@ 4 3 -108.722773768132356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.495361 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.495360 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.495361 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495360 |
+=============================================================================+
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 : 10.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0948 %
Double Excitation Contribution : 99.9052 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.020358 |
| 2 3 | 2 1 | 7 | | -0.006168 |
| 3 2 | 1 1 | 4 | | 0.020358 |
| 3 2 | 2 1 | 5 | | -0.006168 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.250455 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.228097 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.630755 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.228097 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.630755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.006159
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8074 %
Double Excitation Contribution : 99.1926 %
||T1||/||T2|| : 0.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.061010 |
| 3 2 | 1 1 | 4 | | 0.061010 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.271081 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.636962 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.636962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.017971
Printed all double excitations greater than 0.199191
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= 0.392287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319337 8.689603
2 0.379126 10.316535
3 0.393715 10.713520
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= 0.393715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319303 8.688682
2 0.379077 10.315198
3 0.393678 10.712515
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.721383075374277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.495362 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.495361 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.495362 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -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
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3152 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 | 6 | | 0.020344 |
| 3 2 | 1 1 | 4 | | 0.020344 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.243530 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.231916 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.630846 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.231916 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.630846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.006146
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8266 %
Double Excitation Contribution : 99.1734 %
||T1||/||T2|| : 0.0913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.061757 |
| 3 2 | 1 1 | 4 | | 0.061757 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.269641 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.635851 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.635852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.018184
Printed all double excitations greater than 0.199172
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= 0.379077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319647 8.698042
2 0.379580 10.328888
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= 0.379580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319635 8.697721
2 0.379563 10.328423
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 -108.735498216488381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.495363 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.495362 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.495363 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495362 |
+=============================================================================+
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 : 10.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0949 %
Double Excitation Contribution : 99.9051 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.020402 |
| 3 2 | 1 1 | 4 | | 0.020402 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.242069 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.232179 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.631039 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.232179 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.631039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.006161
Printed all double excitations greater than 0.199905
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321010 8.735137
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320979 8.734292
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 -108.794081437953309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.495365 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.495364 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.495365 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495364 |
+=============================================================================+
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: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.465787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2430338246 6.6132867771
2 0.2948709583 8.0238469380
3 0.4023982170 10.9498124887
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.872026947735264
@@ 4 2 -108.820189814057755
@@ 4 3 -108.712662555311340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0947 %
Double Excitation Contribution (+/-): 0.0449 % / 99.8604 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.021439 |
| 3 2 | 1 1 | 4 | | 0.021439 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.489294 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.495172 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.489294 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.495172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006156
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2585 %
Double Excitation Contribution (+/-): 0.1505 % / 99.5910 %
||T1||/||T2|| : 0.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.035506 |
| 3 2 | 1 1 | 4 | | -0.035506 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.468897 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.507729 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.468897 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.507729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.010169
Printed all double excitations greater than 0.199741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2692 %
Double Excitation Contribution (+/-): 6.2789 % / 92.4519 %
||T1||/||T2|| : 0.1134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.075731 |
| 2 3 | 2 1 | 7 | | 0.024714 |
| 3 2 | 1 1 | 4 | | 0.075731 |
| 3 2 | 2 1 | 5 | | -0.024714 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.625133 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.384554 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.287564 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.384554 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.287564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.022532
Printed all double excitations greater than 0.198727
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= 0.402398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244718 6.659129
2 0.296948 8.080360
3 0.404747 11.013714
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= 0.404747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244657 6.657459
2 0.296873 8.078329
3 0.404665 11.011502
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.710395505904543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0946 %
Double Excitation Contribution (+/-): 0.0449 % / 99.8605 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.021424 |
| 3 2 | 1 1 | 4 | | 0.021424 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.489359 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.495118 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.489359 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.495118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006152
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2600 %
Double Excitation Contribution (+/-): 0.1478 % / 99.5922 %
||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 | 6 | | 0.035601 |
| 3 2 | 1 1 | 4 | | -0.035601 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.469948 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.507075 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.469948 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.507075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.010198
Printed all double excitations greater than 0.199740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3343 %
Double Excitation Contribution (+/-): 6.4149 % / 92.2508 %
||T1||/||T2|| : 0.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.077719 |
| 2 3 | 2 1 | 7 | | 0.025127 |
| 3 2 | 1 1 | 4 | | 0.077719 |
| 3 2 | 2 1 | 5 | | -0.025127 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.614244 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.386740 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.293946 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.386740 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.293946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.023102
Printed all double excitations greater than 0.198661
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= 0.296873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247367 6.731211
2 0.300173 8.168128
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= 0.300173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247287 6.729023
2 0.300077 8.165505
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 -108.814983976844417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0947 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8606 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.021428 |
| 3 2 | 1 1 | 4 | | 0.021428 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.489564 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494929 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.489564 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006154
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2629 %
Double Excitation Contribution (+/-): 0.1437 % / 99.5934 %
||T1||/||T2|| : 0.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.035796 |
| 3 2 | 1 1 | 4 | | -0.035796 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.471626 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.505975 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.471626 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.505975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.010255
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= 0.247287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248551 6.763410
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248521 6.762598
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 -108.866539844007349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0947 %
Double Excitation Contribution (+/-): 0.0448 % / 99.8606 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.021427 |
| 3 2 | 1 1 | 4 | | 0.021427 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.489597 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494900 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.489597 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.006153
Printed all double excitations greater than 0.199905
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.647036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696467049 4.6163216681
2 0.2238599684 6.0915396088
3 0.5336677571 14.5218383793
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.945414067389137
@@ 5 2 -108.891200803953538
@@ 5 3 -108.581393015216037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5513 %
Double Excitation Contribution : 3.4487 %
||T1||/||T2|| : 5.2912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.693330 |
| 7 3 | 1 1 | 22 | | -0.693330 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040191 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040191 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.072372 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.049145 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.072372 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.049145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196521
Printed all double excitations greater than 0.037141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0149 %
Double Excitation Contribution : 2.9851 %
||T1||/||T2|| : 5.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.377056 |
| 6 2 | 1 1 | 19 | | -0.635520 |
| 7 3 | 1 1 | 22 | | -0.635520 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.038401 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.042030 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.042030 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063572 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2330 %
Double Excitation Contribution : 8.7670 %
||T1||/||T2|| : 3.2259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.869343 |
| 6 2 | 1 1 | 19 | | 0.223582 |
| 7 3 | 1 1 | 22 | | 0.223582 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.126895 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.095617 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.095617 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.097965 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.097965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.191032
Printed all double excitations greater than 0.059218
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= 0.533668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176087 4.791583
2 0.243410 6.623527
3 0.542282 14.756255
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= 0.542282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175643 4.779482
2 0.242123 6.588509
3 0.541674 14.739693
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= 0.541674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175673 4.780310
2 0.242208 6.590822
3 0.541714 14.740776
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 -108.573347218270158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5076 %
Double Excitation Contribution : 3.4924 %
||T1||/||T2|| : 5.2567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.693091 |
| 7 3 | 1 1 | 22 | | -0.693091 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.040135 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040249 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040249 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.040135 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.072014 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.048877 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.072014 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.048877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9202 %
Double Excitation Contribution : 3.0798 %
||T1||/||T2|| : 5.6098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.411788 |
| 6 2 | 1 1 | 19 | | -0.624360 |
| 7 3 | 1 1 | 22 | | -0.624360 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.041863 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.043175 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.043175 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063376 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1551 %
Double Excitation Contribution : 8.8449 %
||T1||/||T2|| : 3.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.857140 |
| 6 2 | 1 1 | 19 | | 0.240853 |
| 7 3 | 1 1 | 22 | | 0.240853 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.126550 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.096599 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.096599 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.099590 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.099590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190950
Printed all double excitations greater than 0.059481
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= 0.242208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188102 5.118511
2 0.274752 7.476379
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= 0.274752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186995 5.088401
2 0.272128 7.404974
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= 0.272128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187086 5.090877
2 0.272348 7.410956
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= 0.272348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187079 5.090677
2 0.272331 7.410517
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 -108.842729283528882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4252 %
Double Excitation Contribution : 3.5748 %
||T1||/||T2|| : 5.1936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.692626 |
| 7 3 | 1 1 | 22 | | -0.692626 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.045881 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040299 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040299 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045881 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.071159 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.048227 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.071159 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.048227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196393
Printed all double excitations greater than 0.037814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7142 %
Double Excitation Contribution : 3.2858 %
||T1||/||T2|| : 5.4253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.475218 |
| 6 2 | 1 1 | 19 | | -0.600797 |
| 7 3 | 1 1 | 22 | | -0.600797 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.048196 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.045266 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.045266 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062372 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036253
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189872 5.166670
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189788 5.164398
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 -108.925272644887002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4055 %
Double Excitation Contribution : 3.5945 %
||T1||/||T2|| : 5.1789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.692510 |
| 7 3 | 1 1 | 22 | | -0.692510 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.047241 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040301 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040301 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.047241 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.070918 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.048031 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.070918 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.048031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037918
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.361203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0631735238 1.7190390278
2 0.1199663530 3.2644505247
3 0.3526324821 9.5956179563
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.051887248538563
@@ 5 2 -108.995094419297104
@@ 5 3 -108.762428290194563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.1258 % / 0.3951 %
||T1||/||T2|| : 13.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698623 |
| 7 3 | 1 1 | 22 | | 0.698623 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016017 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4741 %
Double Excitation Contribution (+/-): 0.0806 % / 0.4453 %
||T1||/||T2|| : 13.7535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.702147 |
| 7 3 | 1 1 | 22 | | -0.702147 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014957 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014957 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015877 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7680 %
Double Excitation Contribution (+/-): 0.1651 % / 1.0668 %
||T1||/||T2|| : 8.9538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.977990 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.039146 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.039146 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.025017 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.022252 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.025017 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.022252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022199
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= 0.352632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063240 1.720842
2 0.120191 3.270574
3 0.352726 9.598149
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 -108.762335261547364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4793 %
Double Excitation Contribution (+/-): 0.1257 % / 0.3950 %
||T1||/||T2|| : 13.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698617 |
| 7 3 | 1 1 | 22 | | 0.698617 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016021 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4740 %
Double Excitation Contribution (+/-): 0.0806 % / 0.4455 %
||T1||/||T2|| : 13.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.702142 |
| 7 3 | 1 1 | 22 | | -0.702142 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014954 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014954 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015867 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7683 %
Double Excitation Contribution (+/-): 0.1651 % / 1.0666 %
||T1||/||T2|| : 8.9548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.977986 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.039148 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.039148 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.025016 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.022235 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.025016 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.022235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022196
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= 0.120191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064713 1.760926
2 0.125416 3.412744
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= 0.125416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064686 1.760200
2 0.125317 3.410054
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 -108.989743605854585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4825 %
Double Excitation Contribution (+/-): 0.1250 % / 0.3925 %
||T1||/||T2|| : 13.8653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698433 |
| 7 3 | 1 1 | 22 | | 0.698433 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015834 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4706 %
Double Excitation Contribution (+/-): 0.0793 % / 0.4502 %
||T1||/||T2|| : 13.7070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.702030 |
| 7 3 | 1 1 | 22 | | -0.702030 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014906 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014906 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015789 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014552
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.064686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065015 1.769137
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065013 1.769094
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 -109.050047766423305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4832 %
Double Excitation Contribution (+/-): 0.1248 % / 0.3920 %
||T1||/||T2|| : 13.8737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698394 |
| 7 3 | 1 1 | 22 | | 0.698394 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015799 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014378
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.622472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1873018800 5.0967434194
2 0.3915696743 10.6551528526
3 0.5546632935 15.0931559856
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.927758892350042
@@ 6 2 -108.723491098021768
@@ 6 3 -108.560397478869078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4855 %
Double Excitation Contribution : 5.5145 %
||T1||/||T2|| : 4.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.968535 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082265 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.130143 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.073184 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6451 %
Double Excitation Contribution : 4.3549 %
||T1||/||T2|| : 4.6864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.967789 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.051481 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.098728 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.048297 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.047475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0963 %
Double Excitation Contribution : 65.9037 %
||T1||/||T2|| : 0.7193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.125077 |
| 6 1 | 1 2 | 4 | | 0.552774 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.613523 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.235544 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.422115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.116784
Printed all double excitations greater than 0.162362
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= 0.554663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189360 5.152745
2 0.393892 10.718356
3 0.558069 15.185842
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= 0.558069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189264 5.150143
2 0.393782 10.715353
3 0.557907 15.181424
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= 0.557907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189269 5.150265
2 0.393787 10.715492
3 0.557916 15.181661
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 -108.557144961162152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4412 %
Double Excitation Contribution : 5.5588 %
||T1||/||T2|| : 4.1218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.968265 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082093 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.131255 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.073940 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194362
Printed all double excitations greater than 0.047154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6728 %
Double Excitation Contribution : 4.3272 %
||T1||/||T2|| : 4.7021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.967825 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.051275 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.097611 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.047866 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.047495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6665 %
Double Excitation Contribution : 65.3335 %
||T1||/||T2|| : 0.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.123520 |
| 6 1 | 1 2 | 4 | | 0.557579 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.610237 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.232648 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.421632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.117756
Printed all double excitations greater than 0.161658
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= 0.393787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193391 5.262440
2 0.398545 10.844974
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= 0.398545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193288 5.259630
2 0.398424 10.841675
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= 0.398424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193290 5.259701
2 0.398427 10.841758
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 -108.716633491527318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3636 %
Double Excitation Contribution : 5.6364 %
||T1||/||T2|| : 4.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.967777 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081686 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.133273 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.075232 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.060260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7284 %
Double Excitation Contribution : 4.2716 %
||T1||/||T2|| : 4.7339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.967891 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.050813 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.095326 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.046956 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.047440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.041336
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197268 5.367945
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197203 5.366170
Converged root to diff. 0.000065 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.917857663296175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3100 %
Double Excitation Contribution : 5.6900 %
||T1||/||T2|| : 4.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.967404 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081166 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.134817 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.076176 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.060662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047707
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.629270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1441811850 3.9233696199
2 0.3454546803 9.4003000338
3 0.5434134888 14.7870332278
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.970879587368245
@@ 6 2 -108.769606091993637
@@ 6 3 -108.571647283561362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8606 %
Double Excitation Contribution (+/-): 0.1919 % / 0.9476 %
||T1||/||T2|| : 9.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988798 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023881 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027427 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022724 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.022786 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.045639 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0698 %
Double Excitation Contribution (+/-): 0.0893 % / 0.8408 %
||T1||/||T2|| : 10.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.982462 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.025102 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.035352 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.022708 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.022728 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1162 %
Double Excitation Contribution (+/-): 11.9837 % / 72.9001 %
||T1||/||T2|| : 0.4220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.100841 |
| 6 1 | 1 2 | 4 | | 0.365656 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.586235 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.325972 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.577756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.077759
Printed all double excitations greater than 0.184265
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= 0.543413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146598 3.989136
2 0.347921 9.467410
3 0.548332 14.920863
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= 0.548332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146474 3.985766
2 0.347794 9.463957
3 0.548066 14.913627
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= 0.548066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146481 3.985950
2 0.347801 9.464144
3 0.548080 14.914018
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 -108.566980671711079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8550 %
Double Excitation Contribution (+/-): 0.1905 % / 0.9545 %
||T1||/||T2|| : 9.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988683 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024117 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027186 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022692 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023587 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046010 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0757 %
Double Excitation Contribution (+/-): 0.0893 % / 0.8350 %
||T1||/||T2|| : 10.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.982367 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.024928 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.034942 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.022477 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.022556 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4395 %
Double Excitation Contribution (+/-): 11.5611 % / 71.9993 %
||T1||/||T2|| : 0.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.100977 |
| 6 1 | 1 2 | 4 | | 0.383796 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.577587 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.320237 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.580192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.081091
Printed all double excitations greater than 0.182823
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= 0.347801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150941 4.107327
2 0.352503 9.592098
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= 0.352503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150855 4.104963
2 0.352411 9.589599
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 -108.762649478880235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8469 %
Double Excitation Contribution (+/-): 0.1873 % / 0.9658 %
||T1||/||T2|| : 9.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988469 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024509 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026683 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022600 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025000 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046624 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0881 %
Double Excitation Contribution (+/-): 0.0892 % / 0.8227 %
||T1||/||T2|| : 10.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.982170 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.024582 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.034101 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.022020 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.022226 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019099
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154242 4.197136
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154194 4.195833
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 -108.960866747682033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8444 %
Double Excitation Contribution (+/-): 0.1846 % / 0.9711 %
||T1||/||T2|| : 9.2484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988314 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024746 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026298 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022513 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025932 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046927 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021500
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.622472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1873018800 5.0967434194
2 0.3915696743 10.6551528526
3 0.5546632935 15.0931559856
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.927758892350042
@@ 7 2 -108.723491098021768
@@ 7 3 -108.560397478869064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4855 %
Double Excitation Contribution : 5.5145 %
||T1||/||T2|| : 4.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.968535 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082265 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.130143 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.073184 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6451 %
Double Excitation Contribution : 4.3549 %
||T1||/||T2|| : 4.6864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.967789 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.051481 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.098728 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.048297 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.047475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0963 %
Double Excitation Contribution : 65.9037 %
||T1||/||T2|| : 0.7193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.125077 |
| 7 1 | 1 2 | 4 | | 0.552774 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.613523 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.235544 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.422115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.116784
Printed all double excitations greater than 0.162362
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= 0.554663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189360 5.152745
2 0.393892 10.718356
3 0.558069 15.185842
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= 0.558069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189264 5.150143
2 0.393782 10.715353
3 0.557907 15.181424
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= 0.557907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189269 5.150265
2 0.393787 10.715492
3 0.557916 15.181661
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 -108.557144961162138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4412 %
Double Excitation Contribution : 5.5588 %
||T1||/||T2|| : 4.1218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.968265 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082093 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.131255 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.073940 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194362
Printed all double excitations greater than 0.047154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6728 %
Double Excitation Contribution : 4.3272 %
||T1||/||T2|| : 4.7021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.967825 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.051275 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.097611 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.047866 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.047495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6665 %
Double Excitation Contribution : 65.3335 %
||T1||/||T2|| : 0.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.123520 |
| 7 1 | 1 2 | 4 | | 0.557579 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.610237 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.232648 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.421632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.117756
Printed all double excitations greater than 0.161658
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= 0.393787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193391 5.262440
2 0.398545 10.844974
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= 0.398545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193288 5.259630
2 0.398424 10.841675
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= 0.398424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193290 5.259701
2 0.398427 10.841758
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 -108.716633491527318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3636 %
Double Excitation Contribution : 5.6364 %
||T1||/||T2|| : 4.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.967777 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081686 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.133273 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.075232 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.060260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7284 %
Double Excitation Contribution : 4.2716 %
||T1||/||T2|| : 4.7339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.967891 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.050813 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.095326 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.046956 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.047440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.041336
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197268 5.367945
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197203 5.366170
Converged root to diff. 0.000065 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.917857663296175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3100 %
Double Excitation Contribution : 5.6900 %
||T1||/||T2|| : 4.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.967404 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081166 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.134817 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.076176 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.060662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047707
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.629270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1441811850 3.9233696199
2 0.3454546803 9.4003000338
3 0.5434134888 14.7870332278
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.970879587368245
@@ 7 2 -108.769606091993651
@@ 7 3 -108.571647283561362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8606 %
Double Excitation Contribution (+/-): 0.1919 % / 0.9476 %
||T1||/||T2|| : 9.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988798 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027427 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022724 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023881 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.022786 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.045639 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0698 %
Double Excitation Contribution (+/-): 0.0893 % / 0.8408 %
||T1||/||T2|| : 10.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.982462 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.025102 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.035352 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.022708 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.022728 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.024470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1162 %
Double Excitation Contribution (+/-): 11.9837 % / 72.9001 %
||T1||/||T2|| : 0.4220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.100841 |
| 7 1 | 1 2 | 4 | | 0.365656 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.586235 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.325972 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.577756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.077759
Printed all double excitations greater than 0.184265
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= 0.543413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146598 3.989136
2 0.347921 9.467410
3 0.548332 14.920863
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= 0.548332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146474 3.985766
2 0.347794 9.463957
3 0.548066 14.913627
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= 0.548066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146481 3.985950
2 0.347801 9.464144
3 0.548080 14.914018
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 -108.566980671711079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8550 %
Double Excitation Contribution (+/-): 0.1905 % / 0.9545 %
||T1||/||T2|| : 9.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988683 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027186 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022692 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024117 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023587 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046010 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0757 %
Double Excitation Contribution (+/-): 0.0893 % / 0.8350 %
||T1||/||T2|| : 10.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.982367 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.024928 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.034942 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.022477 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.022556 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.024378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4395 %
Double Excitation Contribution (+/-): 11.5611 % / 71.9993 %
||T1||/||T2|| : 0.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.100977 |
| 7 1 | 1 2 | 4 | | 0.383796 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.577587 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.320237 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.580192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.081091
Printed all double excitations greater than 0.182823
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= 0.347801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150941 4.107327
2 0.352503 9.592098
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= 0.352503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150855 4.104963
2 0.352411 9.589599
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 -108.762649478880235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8469 %
Double Excitation Contribution (+/-): 0.1873 % / 0.9658 %
||T1||/||T2|| : 9.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988469 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026683 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022600 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024509 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025000 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046624 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0881 %
Double Excitation Contribution (+/-): 0.0892 % / 0.8227 %
||T1||/||T2|| : 10.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.982170 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.024582 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.034101 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.022020 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.022226 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.024040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019099
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154242 4.197136
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154194 4.195833
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 -108.960866747682033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8444 %
Double Excitation Contribution (+/-): 0.1846 % / 0.9711 %
||T1||/||T2|| : 9.2484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988314 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026298 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022513 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024746 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025932 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046927 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021500
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.931125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1214166719 3.3039157086
2 0.1445809727 3.9342483964
3 0.7582016592 20.6317166564
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.993644100430942
@@ 8 2 -108.970479799674081
@@ 8 3 -108.356859113159459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2829 %
Double Excitation Contribution : 1.7171 %
||T1||/||T2|| : 7.5656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699481 |
| 7 2 | 1 1 | 4 | | -0.699480 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006191 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006191 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.009686 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.009686 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.010070 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006595 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.010070 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006595 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013959 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013959 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012123 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.014999 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.015640 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.007786 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014385 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016346 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015877 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012123 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.015640 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.007786 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.014999 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014385 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015877 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016346 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009839 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009839 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022340 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005326 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022340 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007080 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005810 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006575 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008568 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.006449 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013633 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008568 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005345 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005952 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006091 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010277 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006589 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007800 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010277 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024414 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008985 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007800 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024414 |
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005327 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006589 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008079 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006035 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005326 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022340 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022340 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007079 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005810 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006575 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.006449 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013633 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008568 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008568 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005345 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005952 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006589 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006091 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010277 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007800 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010277 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008985 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024414 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006589 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007800 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024414 |
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005327 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008079 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006035 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012123 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014385 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007804 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012035 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018195 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008564 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019496 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008059 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006981 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007020 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.005987 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019965 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008547 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006660 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007010 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012123 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.005987 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018195 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008564 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019965 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008059 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006981 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007020 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007010 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006660 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014385 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019496 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007804 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012035 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.198276
Printed all double excitations greater than 0.005241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7234 %
Double Excitation Contribution : 3.2766 %
||T1||/||T2|| : 5.4332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.694244 |
| 7 2 | 1 1 | 4 | | 0.694244 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.073327 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.049658 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.073327 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.049658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7277 %
Double Excitation Contribution : 99.2723 %
||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 | 7 | | 0.046809 |
| 7 2 | 1 1 | 4 | | 0.046806 |
| 8 1 | 1 3 | 3 | | 0.052607 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.688491 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.688620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.017061
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= 0.758202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140243 3.816201
2 0.161783 4.402328
3 0.782035 21.280246
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= 0.782035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138139 3.758964
2 0.159834 4.349313
3 0.779212 21.203450
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= 0.779212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138391 3.765823
2 0.160067 4.355655
3 0.779553 21.212723
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= 0.779553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138362 3.765022
2 0.160040 4.354912
3 0.779512 21.211608
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 -108.335548505105521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1887 %
Double Excitation Contribution : 1.8113 %
||T1||/||T2|| : 7.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698963 |
| 7 2 | 1 1 | 4 | | -0.698963 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006176 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006176 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.009890 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.009890 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.010934 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006941 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.010934 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006941 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014077 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014077 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012170 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.019543 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.005986 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.019510 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.009306 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014431 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016537 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015986 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012170 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.019510 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.009306 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.019543 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.005986 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014431 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015986 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016537 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009903 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009903 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022435 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005461 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022435 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007134 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005728 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006591 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008666 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.006476 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013702 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008666 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005433 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005982 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006062 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010513 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006613 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007755 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010513 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024513 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009017 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007755 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024513 |
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005435 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006613 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008119 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006092 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005461 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022435 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022435 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007134 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005728 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006591 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.006476 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013702 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008666 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008666 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005433 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005982 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006613 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006062 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010513 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007755 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010513 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009017 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024513 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006613 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007755 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024513 |
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005435 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008119 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006092 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012170 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014431 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007827 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012057 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.016424 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008595 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019590 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008109 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007043 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007023 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.007479 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020141 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008593 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006638 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006986 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012170 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.007479 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.016424 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008595 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020141 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008109 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007043 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007023 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006986 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006638 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014431 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019590 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007827 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012057 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.005383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6199 %
Double Excitation Contribution : 3.3801 %
||T1||/||T2|| : 5.3464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693699 |
| 7 2 | 1 1 | 4 | | 0.693699 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.072840 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.049437 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.072840 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.049437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6708 %
Double Excitation Contribution : 99.3292 %
||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 | 7 | | 0.042739 |
| 7 2 | 1 1 | 4 | | 0.042737 |
| 8 1 | 1 3 | 3 | | 0.054113 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.686068 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.686157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.016381
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= 0.160040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170657 4.643821
2 0.190696 5.189112
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= 0.190696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169694 4.617611
2 0.189759 5.163602
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= 0.189759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169723 4.618397
2 0.189787 5.164367
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 -108.925273784905087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9547 %
Double Excitation Contribution : 2.0453 %
||T1||/||T2|| : 6.9204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.697705 |
| 7 2 | 1 1 | 4 | | -0.697705 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006184 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006184 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010412 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010412 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.012680 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007612 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.012680 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007612 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014349 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014349 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012211 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027256 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.008676 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.026043 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.011771 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014458 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016814 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016098 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012211 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.026043 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.011771 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027256 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.008676 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014458 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016098 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016814 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010096 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010096 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022554 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022554 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007164 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006589 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008839 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.006513 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013804 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008839 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006029 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005979 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010932 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006650 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007651 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010932 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024625 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009061 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007651 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024625 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006650 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008189 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006206 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022554 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022554 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007164 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006589 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.006513 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013804 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008839 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008839 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006029 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006650 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005979 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010932 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007651 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010932 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009061 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024625 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006650 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007651 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024625 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008189 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006206 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012211 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013433 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006896 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014458 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007838 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012027 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.012701 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008643 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019574 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008142 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007166 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007003 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012220 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.009990 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020290 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008671 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006584 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006927 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013433 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006896 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012220 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012211 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.009990 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.012701 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008643 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020290 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008142 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007166 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007003 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006927 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006584 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014458 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019574 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007838 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012027 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.005721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4062 %
Double Excitation Contribution : 3.5938 %
||T1||/||T2|| : 5.1793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692514 |
| 7 2 | 1 1 | 4 | | 0.692514 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.070926 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.048043 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.070926 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.048043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037915
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170358 4.635666
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170339 4.635148
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 -108.944722216502740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9493 %
Double Excitation Contribution : 2.0507 %
||T1||/||T2|| : 6.9112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.697676 |
| 7 2 | 1 1 | 4 | | -0.697676 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006183 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006183 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010422 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010422 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.012719 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007627 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.012719 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007627 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014353 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014353 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012211 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027401 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.008729 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.026168 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.011819 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014458 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016813 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016094 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012211 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.026168 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.011819 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027401 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.008729 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014458 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016094 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016813 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010100 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010100 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022555 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022555 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007164 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006588 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008843 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.006514 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013805 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008843 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006030 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005976 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010937 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006650 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007647 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010937 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024626 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009062 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007647 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024626 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006650 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008193 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006207 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022555 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022555 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007164 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006588 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.006514 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013805 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008843 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008843 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006030 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006650 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005976 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010937 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007647 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010937 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009062 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024626 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006650 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007647 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024626 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008193 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006207 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012211 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013598 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006952 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014458 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007839 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012025 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.012634 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008645 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019568 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008140 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007169 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007003 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012364 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.010042 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020287 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008673 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006581 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006924 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013598 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006952 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012364 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012211 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.010042 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.012634 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008645 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020287 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008140 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007169 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007003 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006924 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006581 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014458 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019568 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007839 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012025 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.005728
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.725882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1065053379 2.8981576702
2 0.1364432761 3.7128104085
3 0.6259934351 17.0341478758
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.008555434423684
@@ 8 2 -108.978617496243643
@@ 8 3 -108.489067337219339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4837 %
Double Excitation Contribution (+/-): 0.0841 % / 0.4322 %
||T1||/||T2|| : 13.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702405 |
| 7 2 | 1 1 | 4 | | 0.702405 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015957 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9918 %
Double Excitation Contribution (+/-): 0.1011 % / 0.9071 %
||T1||/||T2|| : 9.9089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701488 |
| 7 2 | 1 1 | 4 | | -0.701488 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.037025 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.026332 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.037025 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.026332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0652 %
Double Excitation Contribution (+/-): 0.4038 % / 98.5310 %
||T1||/||T2|| : 0.1038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.033491 |
| 8 1 | 1 3 | 3 | | -0.096004 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692399 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.020642
Printed all double excitations greater than 0.198932
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= 0.625993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111148 3.024495
2 0.141352 3.846397
3 0.630667 17.161317
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= 0.630667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110957 3.019295
2 0.141146 3.840783
3 0.630456 17.155589
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= 0.630456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110966 3.019530
2 0.141155 3.841029
3 0.630466 17.155843
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 -108.484595119983226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.0829 % / 0.4367 %
||T1||/||T2|| : 13.8370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702320 |
| 7 2 | 1 1 | 4 | | 0.702320 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015926 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9943 %
Double Excitation Contribution (+/-): 0.0999 % / 0.9058 %
||T1||/||T2|| : 9.9216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701430 |
| 7 2 | 1 1 | 4 | | -0.701430 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.036766 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.025997 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.036766 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.025997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0780 %
Double Excitation Contribution (+/-): 0.4044 % / 98.5176 %
||T1||/||T2|| : 0.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.033825 |
| 8 1 | 1 3 | 3 | | -0.096551 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692230 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.020766
Printed all double excitations greater than 0.198919
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= 0.141155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125007 3.401604
2 0.156443 4.257020
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= 0.156443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124707 3.393438
2 0.156108 4.247922
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= 0.156108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124713 3.393618
2 0.156115 4.248116
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 -108.958945381089265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4711 %
Double Excitation Contribution (+/-): 0.0794 % / 0.4495 %
||T1||/||T2|| : 13.7139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702045 |
| 7 2 | 1 1 | 4 | | 0.702045 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015801 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0073 %
Double Excitation Contribution (+/-): 0.0961 % / 0.8965 %
||T1||/||T2|| : 9.9869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701241 |
| 7 2 | 1 1 | 4 | | -0.701241 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.035723 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.024753 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.035723 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019927
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125321 3.410170
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125310 3.409856
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 -108.989750862671485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4705 %
Double Excitation Contribution (+/-): 0.0793 % / 0.4502 %
||T1||/||T2|| : 13.7060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702033 |
| 7 2 | 1 1 | 4 | | 0.702033 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015793 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014553
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6499349191
Total MP2 energy: -109.1557582165
Total CC2 energy: -109.1878042929
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6726923 | 18.30489 | 147638.888 | 86.19 |
| ^1Ag | 2 | 0.8362185 | 22.75466 | 183528.749 | 38.75 |
| ^1Ag | 3 | 0.8709203 | 23.69895 | 191144.909 | 43.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6148967 | 16.73219 | 134954.222 | 95.94 |
| ^3Ag | 2 | 0.8703924 | 23.68458 | 191029.040 | 73.64 |
| ^3Ag | 3 | 0.8784507 | 23.90386 | 192797.651 | 63.80 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4718481 | 12.83964 | 103558.692 | 81.51 |
| ^1B3u | 2 | 0.9439028 | 25.68490 | 207162.718 | 73.98 |
| ^1B3u | 3 | 1.0244686 | 27.87721 | 224844.860 | 88.55 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3958664 | 10.77207 | 86882.635 | 96.08 |
| ^3B3u | 2 | 0.9140727 | 24.87318 | 200615.768 | 85.64 |
| ^3B3u | 3 | 0.9984843 | 27.17014 | 219141.964 | 97.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4718481 | 12.83964 | 103558.681 | 81.51 |
| ^1B2u | 2 | 0.9439028 | 25.68490 | 207162.712 | 73.98 |
| ^1B2u | 3 | 1.0244679 | 27.87719 | 224844.706 | 88.55 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3958666 | 10.77208 | 86882.671 | 96.08 |
| ^3B2u | 2 | 0.9140732 | 24.87320 | 200615.867 | 85.64 |
| ^3B2u | 3 | 0.9984856 | 27.17018 | 219142.266 | 97.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8709198 | 23.69893 | 191144.810 | 28.29 |
| ^1B1g | 2 | 0.8786531 | 23.90937 | 192842.072 | 27.62 |
| ^1B1g | 3 | 0.9580391 | 26.06957 | 210265.279 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8775640 | 23.87973 | 192603.033 | 60.19 |
| ^3B1g | 2 | 0.8784507 | 23.90386 | 192797.644 | 63.80 |
| ^3B1g | 3 | 0.9580383 | 26.06955 | 210265.107 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2777303 | 7.55743 | 60954.752 | 97.47 |
| ^1B1u | 2 | 0.3772975 | 10.26679 | 82807.235 | 96.57 |
| ^1B1u | 3 | 0.5856223 | 15.93559 | 128529.244 | 93.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1531356 | 4.16703 | 33609.385 | 99.45 |
| ^3B1u | 2 | 0.2030754 | 5.52596 | 44569.891 | 99.42 |
| ^3B1u | 3 | 0.4015010 | 10.92540 | 88119.284 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2417048 | 6.57712 | 53048.079 | 94.28 |
| ^1B2g | 2 | 0.4855434 | 13.21231 | 106564.457 | 97.65 |
| ^1B2g | 3 | 0.7406235 | 20.15339 | 162548.078 | 82.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2030259 | 5.52462 | 44559.041 | 98.45 |
| ^3B2g | 2 | 0.4348236 | 11.83215 | 95432.754 | 99.35 |
| ^3B2g | 3 | 0.7173360 | 19.51971 | 157437.061 | 96.83 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2417048 | 6.57712 | 53048.079 | 94.28 |
| ^1B3g | 2 | 0.4855434 | 13.21231 | 106564.457 | 97.65 |
| ^1B3g | 3 | 0.7406235 | 20.15339 | 162548.078 | 82.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2030259 | 5.52462 | 44559.041 | 98.45 |
| ^3B3g | 2 | 0.4348236 | 11.83215 | 95432.754 | 99.35 |
| ^3B3g | 3 | 0.7173360 | 19.51971 | 157437.061 | 96.83 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2480481 | 6.74973 | 54440.270 | 98.03 |
| ^1Au | 2 | 0.2777303 | 7.55742 | 60954.744 | 97.47 |
| ^1Au | 3 | 1.1237238 | 30.57808 | 246628.862 | 89.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2030671 | 5.52574 | 44568.078 | 99.42 |
| ^3Au | 2 | 0.2425531 | 6.60021 | 53234.259 | 99.22 |
| ^3Au | 3 | 1.1172189 | 30.40107 | 245201.212 | 97.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5151120163
2 ^1Ag -108.3515857744
3 ^1Ag -108.3168839961
1 ^3Ag -108.5729076097
2 ^3Ag -108.3174119336
3 ^3Ag -108.3093535524
1 ^1B3u -108.7159561685
2 ^1B3u -108.2439014902
3 ^1B3u -108.1633357217
1 ^3B3u -108.7919378786
2 ^3B3u -108.2737315904
3 ^3B3u -108.1893200262
1 ^1B2u -108.7159562215
2 ^1B2u -108.2439015159
3 ^1B2u -108.1633364233
1 ^3B2u -108.7919377127
2 ^3B2u -108.2737311359
3 ^3B2u -108.1893186504
1 ^1B1g -108.3168844471
2 ^1B1g -108.3091511547
3 ^1B1g -108.2297651804
1 ^3B1g -108.3102402956
2 ^3B1g -108.3093535814
3 ^3B1g -108.2297659648
1 ^1B1u -108.9100740039
2 ^1B1u -108.8105067637
3 ^1B1u -108.6021819605
1 ^3B1u -109.0346686677
2 ^3B1u -108.9847289270
3 ^3B1u -108.7863032908
1 ^1B2g -108.9460994597
2 ^1B2g -108.7022608942
3 ^1B2g -108.4471807494
1 ^3B2g -108.9847783612
2 ^3B2g -108.7529806680
3 ^3B2g -108.4704682548
1 ^1B3g -108.9460994597
2 ^1B3g -108.7022608942
3 ^1B3g -108.4471807494
1 ^3B3g -108.9847783612
2 ^3B3g -108.7529806680
3 ^3B3g -108.4704682548
1 ^1Au -108.9397561674
2 ^1Au -108.9100740403
3 ^1Au -108.0640805025
1 ^3Au -108.9847371842
2 ^3Au -108.9452511583
3 ^3Au -108.0705853579
Total SCF energy: -108.6499349191
Total RSTAR energy: -109.1878042929
Total CCSD energy: -109.0778200033
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2977779 | 8.10295 | 65354.690 | 0.55 |
| ^1Ag | 2 | 0.3647112 | 9.92430 | 80044.852 | 0.00 |
| ^1Ag | 3 | 0.4414342 | 12.01204 | 96883.609 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2965864 | 8.07053 | 65093.185 | 0.09 |
| ^3Ag | 2 | 0.4875230 | 13.26618 | 106998.940 | 3.41 |
| ^3Ag | 3 | 0.4947850 | 13.46378 | 108592.744 | 5.40 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3808614 | 10.36377 | 83589.425 | 27.62 |
| ^1B3u | 2 | 0.4907485 | 13.35395 | 107706.839 | 19.80 |
| ^1B3u | 3 | 0.5216864 | 14.19581 | 114496.937 | 50.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3640108 | 9.90524 | 79891.141 | 1.47 |
| ^3B3u | 2 | 0.3721704 | 10.12727 | 81681.960 | 83.16 |
| ^3B3u | 3 | 0.4347822 | 11.83103 | 95423.672 | 47.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3808614 | 10.36377 | 83589.425 | 27.62 |
| ^1B2u | 2 | 0.4907485 | 13.35395 | 107706.839 | 19.80 |
| ^1B2u | 3 | 0.5216864 | 14.19581 | 114496.937 | 50.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3640108 | 9.90524 | 79891.141 | 1.47 |
| ^3B2u | 2 | 0.3721704 | 10.12727 | 81681.960 | 83.16 |
| ^3B2u | 3 | 0.4347822 | 11.83103 | 95423.672 | 47.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3647111 | 9.92429 | 80044.831 | 0.00 |
| ^1B1g | 2 | 0.4414342 | 12.01204 | 96883.609 | 0.04 |
| ^1B1g | 3 | 0.4461465 | 12.14026 | 97917.844 | 1.67 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2965864 | 8.07053 | 65093.199 | 0.09 |
| ^3B1g | 2 | 0.3566589 | 9.70518 | 78277.579 | 0.32 |
| ^3B1g | 3 | 0.4657871 | 12.67471 | 102228.456 | 3.91 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2153227 | 5.85923 | 47257.874 | 95.83 |
| ^1B1u | 2 | 0.3435349 | 9.34806 | 75397.189 | 95.93 |
| ^1B1u | 3 | 0.6470361 | 17.60675 | 142008.009 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0602731 | 1.64011 | 13228.412 | 99.51 |
| ^3B1u | 2 | 0.1346177 | 3.66313 | 29545.175 | 99.43 |
| ^3B1u | 3 | 0.3612034 | 9.82884 | 79274.974 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2090987 | 5.68987 | 45891.870 | 94.50 |
| ^1B2g | 2 | 0.4209078 | 11.45348 | 92378.579 | 96.12 |
| ^1B2g | 3 | 0.6224720 | 16.93832 | 136616.811 | 49.67 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1625448 | 4.42307 | 35674.457 | 98.87 |
| ^3B2g | 2 | 0.3679658 | 10.01286 | 80759.155 | 99.15 |
| ^3B2g | 3 | 0.6292697 | 17.12330 | 138108.737 | 68.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2090987 | 5.68987 | 45891.870 | 94.50 |
| ^1B3g | 2 | 0.4209078 | 11.45348 | 92378.579 | 96.12 |
| ^1B3g | 3 | 0.6224720 | 16.93832 | 136616.811 | 49.67 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1625448 | 4.42307 | 35674.457 | 98.87 |
| ^3B3g | 2 | 0.3679658 | 10.01286 | 80759.155 | 99.15 |
| ^3B3g | 3 | 0.6292697 | 17.12330 | 138108.737 | 68.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1931275 | 5.25527 | 42386.583 | 97.33 |
| ^1Au | 2 | 0.2153227 | 5.85923 | 47257.876 | 95.83 |
| ^1Au | 3 | 0.9311254 | 25.33721 | 204358.392 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1346168 | 3.66311 | 29544.977 | 99.43 |
| ^3Au | 2 | 0.1732971 | 4.71565 | 38034.316 | 99.02 |
| ^3Au | 3 | 0.7258824 | 19.75227 | 159312.781 | 1.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7800421241
2 ^1Ag -108.7131088209
3 ^1Ag -108.6363857974
1 ^3Ag -108.7812336250
2 ^3Ag -108.5902969571
3 ^3Ag -108.5830350490
1 ^1B3u -108.6969585573
2 ^1B3u -108.5870715302
3 ^1B3u -108.5561335684
1 ^3B3u -108.7138091778
2 ^3B3u -108.7056496075
3 ^3B3u -108.6430377567
1 ^1B2u -108.6969585573
2 ^1B2u -108.5870715303
3 ^1B2u -108.5561335674
1 ^3B2u -108.7138091780
2 ^3B2u -108.7056496073
3 ^3B2u -108.6430377566
1 ^1B1g -108.7131089139
2 ^1B1g -108.6363857943
3 ^1B1g -108.6316734730
1 ^3B1g -108.7812335650
2 ^3B1g -108.7211611063
3 ^3B1g -108.6120328811
1 ^1B1u -108.8624972827
2 ^1B1u -108.7342851300
3 ^1B1u -108.4307839011
1 ^3B1u -109.0175469249
2 ^3B1u -108.9432022778
3 ^3B1u -108.7166166430
1 ^1B2g -108.8687212541
2 ^1B2g -108.6569122249
3 ^1B2g -108.4553480043
1 ^3B2g -108.9152752172
2 ^3B2g -108.7098542144
3 ^3B2g -108.4485502883
1 ^1B3g -108.8687212541
2 ^1B3g -108.6569122249
3 ^1B3g -108.4553480043
1 ^3B3g -108.9152752172
2 ^3B3g -108.7098542144
3 ^3B3g -108.4485502883
1 ^1Au -108.8846925183
2 ^1Au -108.8624972732
3 ^1Au -108.1466946495
1 ^3Au -108.9432031837
2 ^3Au -108.9045229086
3 ^3Au -108.3519375546
Total SCF energy: -108.6499349191
Total RSTAR energy: -109.0778200033
Total CC3 energy: -109.1150607723
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2460586 | 6.69560 | 54003.630 | 0.42 |
| ^1Ag | 2 | 0.3209808 | 8.73433 | 70447.133 | 0.00 |
| ^1Ag | 3 | 0.3795619 | 10.32840 | 83304.200 | 0.18 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2485213 | 6.76261 | 54544.119 | 0.09 |
| ^3Ag | 2 | 0.4205043 | 11.44250 | 92290.028 | 1.54 |
| ^3Ag | 3 | 0.4239100 | 11.53518 | 93037.496 | 3.19 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3169527 | 8.62472 | 69563.083 | 12.75 |
| ^1B3u | 2 | 0.3779249 | 10.28386 | 82944.919 | 0.02 |
| ^1B3u | 3 | 0.4224227 | 11.49471 | 92711.060 | 2.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2911375 | 7.92225 | 63897.284 | 2.08 |
| ^3B3u | 2 | 0.3233615 | 8.79911 | 70969.648 | 39.63 |
| ^3B3u | 3 | 0.3490893 | 9.49920 | 76616.250 | 0.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3169527 | 8.62472 | 69563.083 | 12.75 |
| ^1B2u | 2 | 0.3779249 | 10.28386 | 82944.921 | 0.02 |
| ^1B2u | 3 | 0.4224227 | 11.49471 | 92711.060 | 2.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2911375 | 7.92225 | 63897.287 | 2.08 |
| ^3B2u | 2 | 0.3233586 | 8.79904 | 70969.015 | 39.62 |
| ^3B2u | 3 | 0.3490919 | 9.49927 | 76616.811 | 0.11 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3209793 | 8.73429 | 70446.820 | 0.00 |
| ^1B1g | 2 | 0.3795626 | 10.32842 | 83304.351 | 0.09 |
| ^1B1g | 3 | 0.3936777 | 10.71252 | 86402.267 | 0.83 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2485209 | 6.76260 | 54544.039 | 0.09 |
| ^3B1g | 2 | 0.3000768 | 8.16550 | 65859.243 | 0.26 |
| ^3B1g | 3 | 0.4046653 | 11.01150 | 88813.759 | 1.33 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1897881 | 5.16440 | 41653.679 | 96.41 |
| ^1B1u | 2 | 0.2723315 | 7.41052 | 59769.853 | 96.71 |
| ^1B1u | 3 | 0.5417136 | 14.74078 | 118892.381 | 91.16 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0650130 | 1.76909 | 14268.705 | 99.48 |
| ^3B1u | 2 | 0.1253172 | 3.41005 | 27503.939 | 99.47 |
| ^3B1u | 3 | 0.3527255 | 9.59815 | 77414.301 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1972031 | 5.36617 | 43281.079 | 94.31 |
| ^1B2g | 2 | 0.3984273 | 10.84176 | 87444.680 | 95.73 |
| ^1B2g | 3 | 0.5579158 | 15.18166 | 122448.366 | 34.67 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1541940 | 4.19583 | 33841.676 | 98.84 |
| ^3B2g | 2 | 0.3524113 | 9.58960 | 77345.338 | 99.09 |
| ^3B2g | 3 | 0.5480801 | 14.91402 | 120289.677 | 16.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1972031 | 5.36617 | 43281.079 | 94.31 |
| ^1B3g | 2 | 0.3984273 | 10.84176 | 87444.680 | 95.73 |
| ^1B3g | 3 | 0.5579158 | 15.18166 | 122448.366 | 34.67 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1541940 | 4.19583 | 33841.676 | 98.84 |
| ^3B3g | 2 | 0.3524113 | 9.58960 | 77345.338 | 99.09 |
| ^3B3g | 3 | 0.5480801 | 14.91402 | 120289.677 | 16.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1703386 | 4.63515 | 37384.991 | 97.95 |
| ^1Au | 2 | 0.1897870 | 5.16437 | 41653.429 | 96.41 |
| ^1Au | 3 | 0.7795123 | 21.21161 | 171083.166 | 0.67 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1253099 | 3.40986 | 27502.346 | 99.47 |
| ^3Au | 2 | 0.1561154 | 4.24812 | 34263.368 | 99.01 |
| ^3Au | 3 | 0.6304657 | 17.15584 | 138371.215 | 1.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8690021262
2 ^1Ag -108.7940800119
3 ^1Ag -108.7354989078
1 ^3Ag -108.8665394760
2 ^3Ag -108.6945564608
3 ^3Ag -108.6911507463
1 ^1B3u -108.7981080417
2 ^1B3u -108.7371359116
3 ^1B3u -108.6926380955
1 ^3B3u -108.8239233207
2 ^3B3u -108.7916992607
3 ^3B3u -108.7659714477
1 ^1B2u -108.7981080416
2 ^1B2u -108.7371358992
3 ^1B2u -108.6926380996
1 ^3B2u -108.8239233088
2 ^3B2u -108.7917021466
3 ^3B2u -108.7659688927
1 ^1B1g -108.7940814380
2 ^1B1g -108.7354982165
3 ^1B1g -108.7213830754
1 ^3B1g -108.8665398440
2 ^3B1g -108.8149839768
3 ^3B1g -108.7103955059
1 ^1B1u -108.9252726449
2 ^1B1u -108.8427292835
3 ^1B1u -108.5733472183
1 ^3B1u -109.0500477664
2 ^3B1u -108.9897436059
3 ^3B1u -108.7623352615
1 ^1B2g -108.9178576633
2 ^1B2g -108.7166334915
3 ^1B2g -108.5571449612
1 ^3B2g -108.9608667477
2 ^3B2g -108.7626494789
3 ^3B2g -108.5669806717
1 ^1B3g -108.9178576633
2 ^1B3g -108.7166334915
3 ^1B3g -108.5571449612
1 ^3B3g -108.9608667477
2 ^3B3g -108.7626494789
3 ^3B3g -108.5669806717
1 ^1Au -108.9447222165
2 ^1Au -108.9252737849
3 ^1Au -108.3355485051
1 ^3Au -108.9897508627
2 ^3Au -108.9589453811
3 ^3Au -108.4845951200
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2013.541 447.850
Date and time (Linux) : Wed Oct 9 08:33:35 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 33 minutes 34 seconds
Total wall time used in DALTON: 7 minutes 28 seconds
Date and time (Linux) : Wed Oct 9 08:33:35 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink