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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:14:29 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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 1.55000000 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 1.5500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
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: 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.841655 0.000000 1.000000 0.000000
IC 18.841655 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26822.43 MHz ( 0.894700 cm-1)
@ Nuclear repulsion energy : 15.806451612903 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: 0.04 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
-15.669499 -1.164834 -0.542920
Huckel EHT eigenvalues for symmetry : 2
-0.574318
Huckel EHT eigenvalues for symmetry : 3
-0.574318
Huckel EHT eigenvalues for symmetry : 5
-15.670398 -0.873800 -0.356148
Huckel EHT eigenvalues for symmetry : 6
-0.443082
Huckel EHT eigenvalues for symmetry : 7
-0.443082
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:14:29 2019
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.475852791 1.34D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013343
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.562754034 1.71D-01 -8.69D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012501
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.565545333 5.38D-02 -2.79D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013013
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.565870956 9.64D-03 -3.26D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012545
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.565881017 1.99D-03 -1.01D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012608
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.565881494 2.72D-04 -4.77D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012589
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.565881502 2.44D-05 -8.00D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012590
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.565881502 1.66D-06 -6.58D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012590
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.565881502 1.81D-07 -2.84D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.565881502143 1.81D-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 -15.80283472 -1.17924479 -0.54541159 0.84312481 1.03091155
1.92594266 1.96512894 3.66085310
2 B3u -0.45374164 0.90856518 1.73982942
3 B2u -0.45374164 0.90856518 1.73982942
4 B1g 1.92594266
5 B1u -15.80227496 -0.91515549 0.20163545 0.85418476 1.27835524
2.05827133 2.98680447 4.02420726
6 B2g -0.02224689 0.99642315 2.39949819
7 B3g -0.02224689 0.99642315 2.39949819
8 Au 2.05827133
E(LUMO) : -0.02224689 au (symmetry 7)
- E(HOMO) : -0.45374164 au (symmetry 2)
------------------------------------------
gap : 0.43149475 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.565881502143
@ Nuclear repulsion: 15.806451612903
@ Electronic energy: -124.372333115047
@ Final gradient norm: 0.000000181324
Date and time (Linux) : Wed Oct 9 09:14:29 2019
Host name : nazare090.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 0.0032 0.0035 -0.3913 0.1265 0.0000 0.1125
2 N :s -0.0001 0.6806 0.1995 -1.6880 0.4869 0.0000 0.6132
3 N :s 0.0016 -0.0761 0.0772 2.2006 -0.4857 -0.0000 -0.4701
4 N :pz -0.0014 -0.1266 0.6560 -0.2819 -0.9547 -0.0000 -0.4828
5 N :pz 0.0009 0.0208 -0.0249 0.3715 1.1435 0.0000 0.4409
6 N :dxx -0.0004 -0.0035 0.0028 -0.1032 -0.0079 -0.3501 0.1689
7 N :dyy -0.0004 -0.0035 0.0028 -0.1032 -0.0079 0.3501 0.1689
8 N :dzz -0.0004 0.0121 -0.0220 -0.1445 0.1582 -0.0000 -0.3600
Orbital 8
1 N :s 0.1919
2 N :s 2.0853
3 N :s -0.2343
4 N :pz 0.0407
5 N :pz -0.0638
6 N :dxx -0.5717
7 N :dyy -0.5717
8 N :dzz -0.4584
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6040 -1.0628 0.0120
2 N :px 0.0590 1.1232 0.0760
3 N :dxz -0.0269 0.0069 0.6672
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6040 -1.0628 0.0120
2 N :py 0.0590 1.1232 0.0760
3 N :dyz -0.0269 0.0069 0.6672
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.7002
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0113 -0.0031 -0.1264 0.5658 -0.0000 0.2890
2 N :s -0.0002 0.7597 -0.3382 -0.6077 2.1896 -0.0000 0.8565
3 N :s 0.0001 -0.0174 -0.3224 0.3692 -4.0357 0.0000 -2.3429
4 N :pz -0.0010 0.1635 0.6892 -0.9253 -0.3778 0.0000 0.0427
5 N :pz 0.0015 -0.0253 0.4119 1.4616 1.6197 -0.0000 1.1778
6 N :dxx -0.0004 -0.0005 -0.0043 -0.0329 0.1038 -0.3571 0.3511
7 N :dyy -0.0004 -0.0005 -0.0043 -0.0329 0.1038 0.3571 0.3511
8 N :dzz -0.0003 -0.0050 0.0126 -0.0753 0.1380 -0.0000 -0.4845
Orbital 8
1 N :s 0.1258
2 N :s 1.9024
3 N :s 0.6486
4 N :pz 0.1160
5 N :pz -0.4334
6 N :dxx -0.5757
7 N :dyy -0.5757
8 N :dzz -0.6261
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6639 -1.0430 0.1061
2 N :px 0.1380 1.4059 -0.2859
3 N :dxz 0.0092 0.0324 0.7736
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6639 -1.0430 0.1061
2 N :py 0.1380 1.4059 -0.2859
3 N :dyz 0.0092 0.0324 0.7736
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7142
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:14:29 2019
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8028
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8023
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.1321319812840613
Iter. 1: Coupled cluster CC2 energy : -109.1293080144531729
Iter. 2: Coupled cluster CC2 energy : -109.1655099114751692
Iter. 3: Coupled cluster CC2 energy : -109.1765363056060494
Iter. 4: Coupled cluster CC2 energy : -109.1769439749645869
Iter. 5: Coupled cluster CC2 energy : -109.1770889056730169
Iter. 6: Coupled cluster CC2 energy : -109.1770744216247948
Iter. 7: Coupled cluster CC2 energy : -109.1770759595791560
Iter. 8: Coupled cluster CC2 energy : -109.1770773531609251
Iter. 9: Coupled cluster CC2 energy : -109.1770770104083965
Iter. 10: Coupled cluster CC2 energy : -109.1770771083778584
Iter. 11: Coupled cluster CC2 energy : -109.1770770741015184
Iter. 12: Coupled cluster CC2 energy : -109.1770770726777329
CC2 energy converged to within 0.10D-07 is -109.177077072678
Final 2-norm of the CC vector function: 3.96750452D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5658815021
Total MP2 energy: -109.1321319813
Total CC2 energy: -109.1770770727
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.962
Start vector guessed from diagonal
... selected element no.531
Start vector guessed from diagonal
... selected element no.573
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6228117608 16.9475701138
2 0.7598733614 20.6772059878
3 0.7957791327 21.6542517257
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.554265311871291
@@ 1 2 -108.417203711283619
@@ 1 3 -108.381297939994994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8478 %
Double Excitation Contribution : 17.1522 %
||T1||/||T2|| : 2.1978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.901482 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.095057 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.123818 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.126137 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.199498 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.126134 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.199495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.182042
Printed all double excitations greater than 0.082830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3262 %
Double Excitation Contribution : 70.6738 %
||T1||/||T2|| : 0.6442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.362786 |
| 3 3 | 1 1 | 13 | | 0.362774 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.366942 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.634166 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.366931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.108307
Printed all double excitations greater than 0.168135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2659 %
Double Excitation Contribution : 70.7341 %
||T1||/||T2|| : 0.6432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.379367 |
| 3 3 | 1 1 | 13 | | -0.379365 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.578720 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.578719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.108196
Printed all double excitations greater than 0.168207
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.573
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5658173854 15.3966742669
2 0.8031311434 21.8543101139
3 0.8043460557 21.8873695601
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.611259687273872
@@ 1 2 -108.373945929281874
@@ 1 3 -108.372731016950965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0544 %
Double Excitation Contribution (+/-): 1.6272 % / 3.3184 %
||T1||/||T2|| : 4.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.966032 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.063948 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.071035 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.090168 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.063948 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.071035 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.090168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.4684 %
Double Excitation Contribution (+/-): 46.5626 % / 0.9690 %
||T1||/||T2|| : 1.0506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.499036 |
| 3 3 | 1 1 | 13 | | -0.499036 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.674850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.144870
Printed all double excitations greater than 0.137886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1931 %
Double Excitation Contribution (+/-): 0.6538 % / 53.1531 %
||T1||/||T2|| : 0.9266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.476873 |
| 3 3 | 1 1 | 13 | | -0.476873 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.718215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.135931
Printed all double excitations greater than 0.146706
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.743
Start vector guessed from diagonal
... selected element no.446
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4692362651 12.7685682942
2 0.9012017318 24.5229465749
3 0.9541260011 25.9630892004
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.707840807601983
@@ 2 2 -108.275875340868438
@@ 2 3 -108.222951071588056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3706 %
Double Excitation Contribution : 22.6294 %
||T1||/||T2|| : 1.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.867371 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.131288 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.135284 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.269291 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222580 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.174877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.175921
Printed all double excitations greater than 0.095141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.0541 %
Double Excitation Contribution : 39.9459 %
||T1||/||T2|| : 1.2261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.694925 |
| 6 5 | 1 1 | 11 | | 0.337161 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.407557 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.388896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.154989
Printed all double excitations greater than 0.126406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5514 %
Double Excitation Contribution : 99.4486 %
||T1||/||T2|| : 0.0745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.068905 |
| 1 2 | 2 1 | 6 | | 0.024167 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.399497 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.324810 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.845121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.014851
Printed all double excitations greater than 0.199448
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4027258805 10.9587286661
2 0.8678202789 23.6145910331
3 0.9539990160 25.9596337599
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.774351192160324
@@ 2 2 -108.309256793822527
@@ 2 3 -108.223078056694192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0287 %
Double Excitation Contribution (+/-): 1.2491 % / 3.7221 %
||T1||/||T2|| : 4.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.968074 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | 0.044625 |
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.067497 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.064232 |
| 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.046419 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.080602 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.079241 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.100891 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | -0.045495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4267 %
Double Excitation Contribution (+/-): 6.1860 % / 18.3873 %
||T1||/||T2|| : 1.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.809905 |
| 6 5 | 1 1 | 11 | | -0.278313 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.331497 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.237268 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.230517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.173697
Printed all double excitations greater than 0.099143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9433 %
Double Excitation Contribution (+/-): 0.6463 % / 95.4104 %
||T1||/||T2|| : 0.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.191695 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.254908 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.238504 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.842969 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.347404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.039715
Printed all double excitations greater than 0.196017
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.446
Start vector guessed from diagonal
... selected element no.743
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4692366512 12.7685788004
2 0.9012016796 24.5229451533
3 0.9541259887 25.9630888635
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.707840421506177
@@ 3 2 -108.275875393111605
@@ 3 3 -108.222951083966862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3705 %
Double Excitation Contribution : 22.6295 %
||T1||/||T2|| : 1.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.867370 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.174878 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.135284 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222580 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.131286 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.269291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.175921
Printed all double excitations greater than 0.095141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.0542 %
Double Excitation Contribution : 39.9458 %
||T1||/||T2|| : 1.2261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.694925 |
| 7 5 | 1 1 | 11 | | -0.337162 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.388896 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.407556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.154989
Printed all double excitations greater than 0.126405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5512 %
Double Excitation Contribution : 99.4488 %
||T1||/||T2|| : 0.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.068874 |
| 1 3 | 2 1 | 7 | | -0.024208 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.324759 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.399492 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.845166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.014848
Printed all double excitations greater than 0.199448
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.743
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4027257472 10.9587250377
2 0.8678202860 23.6145912285
3 0.9539990147 25.9596337245
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.774351325501740
@@ 3 2 -108.309256786641953
@@ 3 3 -108.223078057994627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0287 %
Double Excitation Contribution (+/-): 1.2491 % / 3.7221 %
||T1||/||T2|| : 4.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.968074 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.045500 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.064231 |
| 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.046419 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.100891 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.067494 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.080602 |
| 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.044626 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.079241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4266 %
Double Excitation Contribution (+/-): 6.1860 % / 18.3873 %
||T1||/||T2|| : 1.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.809905 |
| 7 5 | 1 1 | 11 | | -0.278313 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.230517 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.331498 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.237269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.173697
Printed all double excitations greater than 0.099143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9427 %
Double Excitation Contribution (+/-): 0.6454 % / 95.4119 %
||T1||/||T2|| : 0.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.191680 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.239170 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.255532 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.348015 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.842347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.039713
Printed all double excitations greater than 0.196018
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.600
Start vector guessed from diagonal
... selected element no.603
Start vector guessed from diagonal
... selected element no.669
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7957792925 21.6542560736
2 0.8024616237 21.8360915554
3 0.8629891896 23.4831304077
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.381297780210886
@@ 4 2 -108.374615449008431
@@ 4 3 -108.314087883062072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4886 %
Double Excitation Contribution : 82.5114 %
||T1||/||T2|| : 0.4604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.293252 |
| 3 2 | 1 1 | 3 | | 0.293270 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.416911 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.477849 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.477826 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.416888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.083639
Printed all double excitations greater than 0.181672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6158 %
Double Excitation Contribution : 83.3842 %
||T1||/||T2|| : 0.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.285824 |
| 3 2 | 1 1 | 3 | | -0.285815 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.451352 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.451351 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.451369 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.451368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.081525
Printed all double excitations greater than 0.182630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.532232 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.470073 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.465823 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.527985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8015747898 21.8119595793
2 0.8043457157 21.8873603072
3 0.8629881055 23.4831009070
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.375502282839591
@@ 4 2 -108.372731356989917
@@ 4 3 -108.314088967192845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.2731 %
Double Excitation Contribution (+/-): 0.6304 % / 55.0965 %
||T1||/||T2|| : 0.8913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.466595 |
| 3 2 | 1 1 | 3 | | 0.466619 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.309910 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.416017 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.415999 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.309894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.133076
Printed all double excitations greater than 0.149301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1934 %
Double Excitation Contribution (+/-): 0.6540 % / 53.1526 %
||T1||/||T2|| : 0.9266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.476878 |
| 3 2 | 1 1 | 3 | | 0.476872 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.330777 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.387431 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.387437 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.330781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.135931
Printed all double excitations greater than 0.146706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
||T1||/||T2|| : 0.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.000626 |
| 2 3 | 2 1 | 6 | | -0.001251 |
| 3 2 | 1 1 | 3 | | 0.000628 |
| 3 2 | 2 1 | 4 | | 0.001255 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.562518 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.430688 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.428906 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.560462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000396
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2876695119 7.8278856136
2 0.3577112271 9.7338176357
3 0.5273739353 14.3505747767
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.889407560785259
@@ 5 2 -108.819365845621178
@@ 5 3 -108.649703137341945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2727 %
Double Excitation Contribution : 2.7273 %
||T1||/||T2|| : 5.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.695091 |
| 7 3 | 1 1 | 16 | | 0.695091 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.037970 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.047682 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.033952 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | -0.033952 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.047682 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.037970 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049295 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1045 %
Double Excitation Contribution : 3.8955 %
||T1||/||T2|| : 4.9669
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 | | 0.672827 |
| 6 2 | 1 1 | 13 | | -0.498765 |
| 7 3 | 1 1 | 16 | | -0.498765 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.070362 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.070121 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.070121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196066
Printed all double excitations greater than 0.039474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0746 %
Double Excitation Contribution : 6.9254 %
||T1||/||T2|| : 3.6660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.235746 |
| 5 1 | 1 2 | 7 | | 0.823647 |
| 6 2 | 1 1 | 13 | | 0.293929 |
| 7 3 | 1 1 | 16 | | 0.293929 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.123180 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.116411 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.116411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192950
Printed all double excitations greater than 0.052632
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1566657214 4.2630911388
2 0.2092001920 5.6926268021
3 0.3532802214 9.6132438378
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.020411351229839
@@ 5 2 -108.967876880646884
@@ 5 3 -108.823796851297558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4025 %
Double Excitation Contribution (+/-): 0.2146 % / 0.3829 %
||T1||/||T2|| : 12.8987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.695268 |
| 7 3 | 1 1 | 16 | | 0.695268 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.017974 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016022 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.017778 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.016022 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.017974 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.017778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3748 %
Double Excitation Contribution (+/-): 0.1607 % / 0.4644 %
||T1||/||T2|| : 12.6078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700953 |
| 7 3 | 1 1 | 16 | | 0.700953 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.018543 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.019993 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.016092 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.019993 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.018543 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.016092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6192 %
Double Excitation Contribution (+/-): 0.4623 % / 0.9185 %
||T1||/||T2|| : 8.4511
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 | | 0.978583 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044567 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044567 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036863 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023502
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2485032080 6.7621162704
2 0.4387887588 11.9400495025
3 0.6903142380 18.7844059556
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.928573864673297
@@ 6 2 -108.738288313886656
@@ 6 3 -108.486762834686161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0450 %
Double Excitation Contribution : 5.9550 %
||T1||/||T2|| : 3.9740
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 | | 0.961871 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093783 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129662 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.049898 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.052884 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4424 %
Double Excitation Contribution : 2.5576 %
||T1||/||T2|| : 6.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.979539 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.036525 |
| 7 2 3 1 | 2 2 1 2 | 17 4 | 86 | 0.033989 |
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.043833 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.039841 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.037566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3654 %
Double Excitation Contribution : 19.6346 %
||T1||/||T2|| : 2.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.857211 |
| 6 1 | 1 2 | 4 | | -0.206884 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.115057 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.306382 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.213035 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.096258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.179294
Printed all double excitations greater than 0.088622
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2103869197 5.7249193055
2 0.3904447240 10.6245413976
3 0.6704247766 18.2431861812
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.966690152948559
@@ 6 2 -108.786632348673464
@@ 6 3 -108.506652296029742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3780 %
Double Excitation Contribution (+/-): 0.5132 % / 1.1088 %
||T1||/||T2|| : 7.7880
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 | | 0.980714 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.034997 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.033629 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041259 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030095 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052779 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2692 %
Double Excitation Contribution (+/-): 0.1696 % / 0.5612 %
||T1||/||T2|| : 11.6549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.983634 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017860 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.018532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1494 %
Double Excitation Contribution (+/-): 0.7038 % / 3.1468 %
||T1||/||T2|| : 4.9970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.948962 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.065060 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.059851 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.111226 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.059215 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039246
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2485032080 6.7621162704
2 0.4387887588 11.9400495025
3 0.6903142380 18.7844059556
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.928573864673297
@@ 7 2 -108.738288313886656
@@ 7 3 -108.486762834686161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0450 %
Double Excitation Contribution : 5.9550 %
||T1||/||T2|| : 3.9740
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 | | 0.961871 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093783 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108049 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.052884 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.049898 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4424 %
Double Excitation Contribution : 2.5576 %
||T1||/||T2|| : 6.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.979539 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.036525 |
| 7 3 3 1 | 3 2 1 2 | 18 4 | 87 | 0.033989 |
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.037566 |
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.043833 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.039841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3654 %
Double Excitation Contribution : 19.6346 %
||T1||/||T2|| : 2.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.857211 |
| 7 1 | 1 2 | 4 | | -0.206884 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.115057 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.213035 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.306382 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.096258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.179294
Printed all double excitations greater than 0.088622
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2103869197 5.7249193055
2 0.3904447240 10.6245413976
3 0.6704247766 18.2431861812
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.966690152948559
@@ 7 2 -108.786632348673464
@@ 7 3 -108.506652296029742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3780 %
Double Excitation Contribution (+/-): 0.5132 % / 1.1088 %
||T1||/||T2|| : 7.7880
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 | | 0.980714 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.034997 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.033629 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041484 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052779 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030095 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2692 %
Double Excitation Contribution (+/-): 0.1696 % / 0.5612 %
||T1||/||T2|| : 11.6549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.983634 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.018532 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1494 %
Double Excitation Contribution (+/-): 0.7038 % / 3.1468 %
||T1||/||T2|| : 4.9970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.948962 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.065060 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.059215 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.111226 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.059851 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039246
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2558412445 6.9617944019
2 0.2876694775 7.8278846778
3 1.1142668093 30.3207422593
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.921235828138123
@@ 8 2 -108.889407595174347
@@ 8 3 -108.062810263415031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8782 %
Double Excitation Contribution : 2.1218 %
||T1||/||T2|| : 6.7919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.696752 |
| 7 2 | 1 1 | 3 | | -0.696752 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.040755 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.038952 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.038952 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.040755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2726 %
Double Excitation Contribution : 2.7274 %
||T1||/||T2|| : 5.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.695091 |
| 7 2 | 1 1 | 3 | | 0.695090 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.037958 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.043679 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.043679 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.037958 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.049296 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.049296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8489 %
Double Excitation Contribution : 13.1511 %
||T1||/||T2|| : 2.5698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.655738 |
| 7 2 | 2 1 | 4 | | 0.655717 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.072686 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.072689 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.127504 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.148067 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.148062 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.127509 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.075523 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.075524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.186386
Printed all double excitations greater than 0.072529
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2091914330 5.6923884561
2 0.2499925606 6.8026436169
3 1.1095431465 30.1922048567
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.967885639704846
@@ 8 2 -108.927084512049319
@@ 8 3 -108.067533926186840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3745 %
Double Excitation Contribution (+/-): 0.1608 % / 0.4647 %
||T1||/||T2|| : 12.6040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700952 |
| 7 2 | 1 1 | 3 | | 0.700952 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.017867 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.020685 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.016101 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.020685 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.017867 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.016101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1562 %
Double Excitation Contribution (+/-): 0.1907 % / 0.6530 %
||T1||/||T2|| : 10.8405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701198 |
| 7 2 | 1 1 | 3 | | -0.701198 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.023342 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.023342 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.024330 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.024330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4098 %
Double Excitation Contribution (+/-): 0.7306 % / 2.8595 %
||T1||/||T2|| : 5.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.689825 |
| 7 2 | 2 1 | 4 | | 0.689825 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.058625 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.069284 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.069284 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.058625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196377
Printed all double excitations greater than 0.037895
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.1770770726777329
Iter. 1: Coupled cluster CCSD energy : -108.8623416540341111
Iter. 2: Coupled cluster CCSD energy : -108.9927508197121000
Iter. 3: Coupled cluster CCSD energy : -109.0001937585582397
Iter. 4: Coupled cluster CCSD energy : -109.0121836161721092
Iter. 5: Coupled cluster CCSD energy : -109.0167542795726661
Iter. 6: Coupled cluster CCSD energy : -109.0181180192608110
Iter. 7: Coupled cluster CCSD energy : -109.0185564564446992
Iter. 8: Coupled cluster CCSD energy : -109.0186628294754314
Iter. 9: Coupled cluster CCSD energy : -109.0186498820375363
Iter. 10: Coupled cluster CCSD energy : -109.0186539072084599
Iter. 11: Coupled cluster CCSD energy : -109.0186450233213407
Iter. 12: Coupled cluster CCSD energy : -109.0186466804193515
Iter. 13: Coupled cluster CCSD energy : -109.0186442501673980
Iter. 14: Coupled cluster CCSD energy : -109.0186432904190070
Iter. 15: Coupled cluster CCSD energy : -109.0186426715037840
Iter. 16: Coupled cluster CCSD energy : -109.0186426852712316
Iter. 17: Coupled cluster CCSD energy : -109.0186426808776474
CCSD energy converged to within 0.10D-07 is -109.018642680878
Final 2-norm of the CC vector function: 5.62978696D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5658815021
Total RSTAR energy: -109.1770770727
Total CCSD energy: -109.0186426809
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2402417357 6.5373101733
2 0.3086807602 8.3996307642
3 0.3816395745 10.3849410913
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.778400945179683
@@ 1 2 -108.709961920671262
@@ 1 3 -108.637003106382764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5518 %
Double Excitation Contribution : 99.4482 %
||T1||/||T2|| : 0.0745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.047981 |
| 3 3 | 1 1 | 13 | | 0.047981 |
| 5 5 | 1 1 | 15 | | -0.024147 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.404066 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.204560 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.404066 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.744526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.014857
Printed all double excitations greater than 0.199447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285697 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571378 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285687 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285692 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571377 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
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 : 10.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4903 %
Double Excitation Contribution : 97.5097 %
||T1||/||T2|| : 0.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.109223 |
| 3 3 | 1 1 | 13 | | -0.109223 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.230305 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.230305 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.623522 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.623522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.031561
Printed all double excitations greater than 0.197494
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2394761375 6.5164771866
2 0.4273473801 11.6287137500
3 0.4360205269 11.8647220802
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.779166543378153
@@ 1 2 -108.591295300815702
@@ 1 3 -108.582622154004412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0822 %
Double Excitation Contribution (+/-): 0.0438 % / 99.8740 %
||T1||/||T2|| : 0.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.019841 |
| 3 3 | 1 1 | 13 | | 0.019841 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.983625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.005733
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2911 %
Double Excitation Contribution (+/-): 14.2113 % / 83.4975 %
||T1||/||T2|| : 0.1531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.104890 |
| 3 3 | 1 1 | 13 | | -0.104890 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.255107 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.214193 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.255107 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.214193 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.854670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.030273
Printed all double excitations greater than 0.197696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1725 %
Double Excitation Contribution (+/-): 48.5189 % / 41.3085 %
||T1||/||T2|| : 0.3365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.310699 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.214996 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.284635 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.214996 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.284635 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.621561 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.344166 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.344166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.063789
Printed all double excitations greater than 0.189555
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.58506962D-01 3.08121486D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37205779
2 0.44951754
3 0.55850696
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.03081215
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3429060486 9.3309482351
2 0.3932470043 10.7007953224
3 0.4422526235 12.0343060562
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.675736632325112
@@ 2 2 -108.625395676613920
@@ 2 3 -108.576390057366368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1109 %
Double Excitation Contribution : 83.8891 %
||T1||/||T2|| : 0.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.392190 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.691677 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.194733 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.531301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.080277
Printed all double excitations greater than 0.183182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0102 %
Double Excitation Contribution : 99.9898 %
||T1||/||T2|| : 0.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.007142 |
| 4 3 | 1 1 | 10 | | -0.007142 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.484262 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.484257 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484256 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.002020
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9624 %
Double Excitation Contribution : 94.0376 %
||T1||/||T2|| : 0.2518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.239798 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.331065 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.813579 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.314801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.048836
Printed all double excitations greater than 0.193946
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 3.81424398D-01 6.58070028D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.81424398D-01-6.58070028D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38142440
2 0.38142440
3 0.42180475
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00658070
2 -0.00658070
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3082255146 8.3872429017
2 0.3539495875 9.6314582155
3 0.3710258335 10.0961265078
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.710417166257002
@@ 2 2 -108.664693093413291
@@ 2 3 -108.647616847353561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0435 %
Double Excitation Contribution (+/-): 6.0778 % / 92.8786 %
||T1||/||T2|| : 0.1027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.094699 |
| 6 5 | 1 1 | 11 | | -0.021625 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.640429 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.239072 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.666921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.020431
Printed all double excitations greater than 0.198954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5894 %
Double Excitation Contribution (+/-): 12.7522 % / 27.6584 %
||T1||/||T2|| : 1.2143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.766043 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.181666 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.351679 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.401395 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.249363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.154388
Printed all double excitations greater than 0.127139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1137 %
Double Excitation Contribution (+/-): 0.0958 % / 99.7905 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.023840 |
| 4 3 | 1 1 | 10 | | -0.023841 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491312 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.491308 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.491313 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.491313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.006743
Printed all double excitations greater than 0.199886
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.58504951D-01 3.08132262D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37205610
2 0.44951980
3 0.55850495
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.03081323
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3429061085 9.3309498663
2 0.3932469425 10.7007936410
3 0.4422526043 12.0343055331
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.675736572379975
@@ 3 2 -108.625395738407036
@@ 3 3 -108.576390076589263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1109 %
Double Excitation Contribution : 83.8891 %
||T1||/||T2|| : 0.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.392190 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194733 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.691677 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.531301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.080277
Printed all double excitations greater than 0.183182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0102 %
Double Excitation Contribution : 99.9898 %
||T1||/||T2|| : 0.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.007144 |
| 4 2 | 1 1 | 5 | | -0.007141 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.484260 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.484263 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484259 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.484253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.002020
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9627 %
Double Excitation Contribution : 94.0373 %
||T1||/||T2|| : 0.2518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | -0.239803 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.331062 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.314800 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.813577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.048837
Printed all double excitations greater than 0.193946
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 3.81423188D-01 6.57949288D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.81423188D-01-6.57949288D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38142319
2 0.38142319
3 0.42180450
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00657949
2 -0.00657949
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3082255175 8.3872429795
2 0.3539493197 9.6314509303
3 0.4032739606 10.9736426825
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.710417163395377
@@ 3 2 -108.664693361137822
@@ 3 3 -108.615368720323090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0436 %
Double Excitation Contribution (+/-): 6.0778 % / 92.8786 %
||T1||/||T2|| : 0.1027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.094699 |
| 7 5 | 1 1 | 11 | | -0.021627 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.640405 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.239072 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.666945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.020431
Printed all double excitations greater than 0.198954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5903 %
Double Excitation Contribution (+/-): 12.7518 % / 27.6579 %
||T1||/||T2|| : 1.2144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.766048 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.401413 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.181643 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.351674 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.249337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.154389
Printed all double excitations greater than 0.127137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4474 %
Double Excitation Contribution (+/-): 9.6488 % / 13.9038 %
||T1||/||T2|| : 1.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.868105 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.208926 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.101787 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.302569 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.222363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.174868
Printed all double excitations greater than 0.097062
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 3.84796956D-01 1.03293015D-04 *** CCRED WARNING **** COMPLEX VALUE.
2 3.84796956D-01-1.03293015D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38479696
2 0.38479696
3 0.42120661
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 1.032930D-04
2 -1.032930D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3086809258 8.3996352699
2 0.3816413139 10.3849884216
3 0.3848062360 10.4711103329
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.709961755090944
@@ 4 2 -108.637001367026585
@@ 4 3 -108.633836444926175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495981 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496000 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495982 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
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 : 10.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3593 %
Double Excitation Contribution : 98.6407 %
||T1||/||T2|| : 0.1174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.080695 |
| 3 2 | 1 1 | 3 | | 0.080695 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.218787 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.453640 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.467720 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.467720 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.453639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.023318
Printed all double excitations greater than 0.198636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0157 %
Double Excitation Contribution : 99.9843 %
||T1||/||T2|| : 0.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.008546 |
| 3 2 | 1 1 | 3 | | -0.008546 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495649 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495228 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495228 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.002502
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2394761542 6.5164776413
2 0.3003268358 8.1723089185
3 0.4056785619 11.0390752123
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.779166526669727
@@ 4 2 -108.718315845040024
@@ 4 3 -108.612964119026245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0822 %
Double Excitation Contribution (+/-): 0.0438 % / 99.8740 %
||T1||/||T2|| : 0.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.019839 |
| 3 2 | 1 1 | 3 | | -0.019839 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.491681 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.491945 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.491945 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.491681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.005733
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2718 %
Double Excitation Contribution (+/-): 0.1019 % / 99.6263 %
||T1||/||T2|| : 0.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.036621 |
| 3 2 | 1 1 | 3 | | 0.036621 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489469 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493007 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.493006 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.489468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.010426
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9752 %
Double Excitation Contribution (+/-): 10.1601 % / 86.8648 %
||T1||/||T2|| : 0.1751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.118981 |
| 3 2 | 1 1 | 3 | | 0.118981 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.297970 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.411894 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.213279 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.414977 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.414976 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.213279 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.411897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.034497
Printed all double excitations greater than 0.197002
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2027507882 5.5171295959
2 0.3007303319 8.1832886055
3 0.6207099482 16.8903768839
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.815891892701160
@@ 5 2 -108.717912348954670
@@ 5 3 -108.397932732659925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4745 %
Double Excitation Contribution : 4.5255 %
||T1||/||T2|| : 4.5931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.687780 |
| 7 3 | 1 1 | 16 | | 0.687780 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.089483 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.089483 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.066019 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.066019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4908 %
Double Excitation Contribution : 4.5092 %
||T1||/||T2|| : 4.6018
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 | | 0.717309 |
| 6 2 | 1 1 | 13 | | -0.462616 |
| 7 3 | 1 1 | 16 | | -0.462616 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.077808 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048200 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.052008 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.052008 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048200 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049048 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.049048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9720 %
Double Excitation Contribution : 12.0280 %
||T1||/||T2|| : 2.7044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.366598 |
| 5 1 | 1 2 | 7 | | 0.618060 |
| 6 2 | 1 1 | 13 | | 0.393022 |
| 7 3 | 1 1 | 16 | | 0.393022 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.144305 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.117623 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.117623 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.143175 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.143175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.187587
Printed all double excitations greater than 0.069363
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0274417949 0.7467292239
2 0.1142022342 3.1076008718
3 0.2901561387 7.8955501707
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.991200885995610
@@ 5 2 -108.904440446701415
@@ 5 3 -108.728486542189316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5223 %
Double Excitation Contribution (+/-): 0.1324 % / 0.3452 %
||T1||/||T2|| : 14.4340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.694968 |
| 7 3 | 1 1 | 16 | | 0.694968 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.005452 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.004914 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003031 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003031 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005452 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004914 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006736 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006736 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.009796 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004372 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.009796 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004372 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004583 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002812 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003879 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005768 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004846 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003837 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005977 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.005014 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003976 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003924 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003278 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003837 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009509 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005014 |
| 6 3 2 3 | 1 1 1 1 | 13 13 | (+) 289 | 0.003630 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004169 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005977 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.005736 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004583 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002812 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003879 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005768 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004846 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010721 |
| 5 5 1 5 | 4 2 1 1 | 4 16 | (+) 349 | 0.003630 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003651 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.005736 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005986 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005986 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003976 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003924 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003278 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007703 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003183 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.002917 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004379 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004379 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011313 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.006770 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011313 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003881 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003076 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003297 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005681 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003525 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008722 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006459 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002840 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004895 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003439 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012156 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012779 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.004583 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012156 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002840 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003143 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007878 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004396 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007703 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011313 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003183 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004379 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.002917 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011313 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.006770 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003881 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003076 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004379 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003297 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005681 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003525 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008722 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004895 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006459 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012156 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002840 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012779 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003439 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012156 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002840 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007878 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.004583 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003143 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004396 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009509 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004169 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003651 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.002765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4226 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5069 %
||T1||/||T2|| : 13.1217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.701058 |
| 7 3 | 1 1 | 16 | | 0.701058 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.023400 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.023400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0506 %
Double Excitation Contribution (+/-): 0.1362 % / 0.8131 %
||T1||/||T2|| : 10.2142
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 | | 0.976830 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.033119 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.033119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019487
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1944836558 5.2921694793
2 0.3515129144 9.5651529684
3 0.5787722074 15.7491929055
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.824159025123350
@@ 6 2 -108.667129766482631
@@ 6 3 -108.439870473479999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5239 %
Double Excitation Contribution : 5.4761 %
||T1||/||T2|| : 4.1547
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 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074161 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.126513 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.048167 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.069018 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1542 %
Double Excitation Contribution : 3.8458 %
||T1||/||T2|| : 5.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.971637 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.046605 |
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.040488 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.060300 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9499 %
Double Excitation Contribution : 49.0501 %
||T1||/||T2|| : 1.0192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.690341 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.524073 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.189526 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.350502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.142758
Printed all double excitations greater than 0.140071
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1466985847 3.9918715507
2 0.2988546506 8.1322487197
3 0.5957253056 16.2105101745
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.871944096202228
@@ 6 2 -108.719788030302297
@@ 6 3 -108.422917375270558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9324 %
Double Excitation Contribution (+/-): 0.1321 % / 0.9355 %
||T1||/||T2|| : 9.6263
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 | | 0.985045 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.020675 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022170 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029024 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028934 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.040990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1471 %
Double Excitation Contribution (+/-): 0.0869 % / 0.7660 %
||T1||/||T2|| : 10.7820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.982610 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022667 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.024076 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.020893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7539 %
Double Excitation Contribution (+/-): 0.5683 % / 18.6778 %
||T1||/||T2|| : 2.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.883554 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.172303 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.123855 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.330033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.179726
Printed all double excitations greater than 0.087741
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1944836558 5.2921694793
2 0.3515129144 9.5651529684
3 0.5787722074 15.7491929055
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.824159025123350
@@ 7 2 -108.667129766482631
@@ 7 3 -108.439870473480013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5239 %
Double Excitation Contribution : 5.4761 %
||T1||/||T2|| : 4.1547
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 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074161 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.069018 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.048167 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.126513 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1542 %
Double Excitation Contribution : 3.8458 %
||T1||/||T2|| : 5.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.971637 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.046605 |
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.040488 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.060300 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9499 %
Double Excitation Contribution : 49.0501 %
||T1||/||T2|| : 1.0192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.690341 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.189526 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.524073 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.350502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.142758
Printed all double excitations greater than 0.140071
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1466985847 3.9918715507
2 0.2988546506 8.1322487197
3 0.5957253056 16.2105101745
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.871944096202228
@@ 7 2 -108.719788030302297
@@ 7 3 -108.422917375270572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9324 %
Double Excitation Contribution (+/-): 0.1321 % / 0.9355 %
||T1||/||T2|| : 9.6263
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 | | 0.985045 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.020675 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022170 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.040990 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028934 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1471 %
Double Excitation Contribution (+/-): 0.0869 % / 0.7660 %
||T1||/||T2|| : 10.7820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.982610 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022667 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.024076 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.020893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7539 %
Double Excitation Contribution (+/-): 0.5683 % / 18.6778 %
||T1||/||T2|| : 2.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.883554 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.123855 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.172303 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.330033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.179726
Printed all double excitations greater than 0.087741
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1798171514 4.8930735931
2 0.2027508784 5.5171320502
3 0.9003704388 24.5003259427
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.838825529520278
@@ 8 2 -108.815891802510023
@@ 8 3 -108.118272242033527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0815 %
Double Excitation Contribution : 2.9185 %
||T1||/||T2|| : 5.7676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693402 |
| 7 2 | 1 1 | 3 | | -0.693402 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.043584 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.040050 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.040050 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.043584 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.035360 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.035360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4743 %
Double Excitation Contribution : 4.5257 %
||T1||/||T2|| : 4.5930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.687780 |
| 7 2 | 1 1 | 3 | | 0.687780 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.046044 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.050292 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.050292 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.046044 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.066015 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.066015 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.045680 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.045680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5301 %
Double Excitation Contribution : 99.4699 %
||T1||/||T2|| : 0.0730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.015218 |
| 7 2 | 1 1 | 3 | | 0.015217 |
| 8 1 | 1 2 | 2 | | 0.067205 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.648793 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.648844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.014561
Printed all double excitations greater than 0.199469
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1142015952 3.1075834841
2 0.1548078162 4.2125349659
3 0.7168455921 19.5063608254
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.904441085689001
@@ 8 2 -108.863834864656326
@@ 8 3 -108.301797088793563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4225 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5069 %
||T1||/||T2|| : 13.1215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701058 |
| 7 2 | 1 1 | 3 | | 0.701058 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016941 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0133 %
Double Excitation Contribution (+/-): 0.0842 % / 0.9026 %
||T1||/||T2|| : 10.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700358 |
| 7 2 | 1 1 | 3 | | -0.700358 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.021566 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.021566 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032333 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5109 %
Double Excitation Contribution (+/-): 0.5488 % / 97.9403 %
||T1||/||T2|| : 0.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.037466 |
| 8 1 | 1 2 | 2 | | -0.114852 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.684884 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.684884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.024583
Printed all double excitations greater than 0.198483
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.0186426808776474
Iter. 1: Coupled cluster CC3 energy : -109.0810132941772537
Iter. 2: Coupled cluster CC3 energy : -109.0593207488027758
Iter. 3: Coupled cluster CC3 energy : -109.0613305857125397
Iter. 4: Coupled cluster CC3 energy : -109.0630696006409153
Iter. 5: Coupled cluster CC3 energy : -109.0638678078247210
Iter. 6: Coupled cluster CC3 energy : -109.0645751175667186
Iter. 7: Coupled cluster CC3 energy : -109.0648381322646969
Iter. 8: Coupled cluster CC3 energy : -109.0648729276123703
Iter. 9: Coupled cluster CC3 energy : -109.0648734434358147
Iter. 10: Coupled cluster CC3 energy : -109.0648728410490236
Iter. 11: Coupled cluster CC3 energy : -109.0648736048683247
Iter. 12: Coupled cluster CC3 energy : -109.0648734153143806
Iter. 13: Coupled cluster CC3 energy : -109.0648736010303139
Iter. 14: Coupled cluster CC3 energy : -109.0648736655966502
Iter. 15: Coupled cluster CC3 energy : -109.0648737059200215
Iter. 16: Coupled cluster CC3 energy : -109.0648737478858266
Iter. 17: Coupled cluster CC3 energy : -109.0648737510310440
CC3 energy converged to within 0.10D-07 is -109.064873751031
Final 2-norm of the CC vector function: 1.14575647D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5658815021
Total RSTAR energy: -109.0186426809
Total CC3 energy: -109.0648737510
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.381640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1905348539 5.1847171161
2 0.2697785995 7.3410491235
3 0.3252918501 8.8516415128
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.874338897087100
@@ 1 2 -108.795095151500405
@@ 1 3 -108.739581900953638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4070 %
Double Excitation Contribution : 99.5930 %
||T1||/||T2|| : 0.0639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.042881 |
| 3 3 | 1 1 | 13 | | 0.042881 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407334 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218385 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407334 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.012760
Printed all double excitations greater than 0.199593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285514 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571022 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285514 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285512 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571021 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
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 : 8.8516 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 | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.050170 |
| 3 3 | 1 1 | 13 | | -0.050170 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.445157 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.445158 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.461346 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.461344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.014689
Printed all double excitations greater than 0.199460
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= 0.325292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192130 5.228136
2 0.271191 7.379493
3 0.327327 8.907034
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= 0.327327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192074 5.226603
2 0.271141 7.378124
3 0.327257 8.905122
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.737616516139255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4124 %
Double Excitation Contribution : 99.5876 %
||T1||/||T2|| : 0.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.043142 |
| 3 3 | 1 1 | 13 | | 0.043142 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407420 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218360 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407420 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.012844
Printed all double excitations greater than 0.199587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285522 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571029 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285521 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285517 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571022 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5617 %
Double Excitation Contribution : 99.4383 %
||T1||/||T2|| : 0.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.051240 |
| 3 3 | 1 1 | 13 | | -0.051240 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.448218 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.448218 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.458882 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.458882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9101
Printed all single excitations greater than 0.014990
Printed all double excitations greater than 0.199437
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= 0.271141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193598 5.268066
2 0.272497 7.415026
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= 0.272497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193562 5.267083
2 0.272465 7.414147
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.792408850117113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4174 %
Double Excitation Contribution : 99.5826 %
||T1||/||T2|| : 0.0647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.043381 |
| 3 3 | 1 1 | 13 | | 0.043381 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407489 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218337 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407489 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.012922
Printed all double excitations greater than 0.199582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285527 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571036 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285527 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285521 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571028 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
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= 0.193562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195613 5.322895
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195561 5.321484
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.869312802123972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4243 %
Double Excitation Contribution : 99.5757 %
||T1||/||T2|| : 0.0653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.043701 |
| 3 3 | 1 1 | 13 | | 0.043701 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407593 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218301 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407593 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.013027
Printed all double excitations greater than 0.199575
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.436021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1919190798 5.2223838179
2 0.3651760353 9.9369453995
3 0.3661474810 9.9633797830
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.872954671223312
@@ 1 2 -108.699697715779649
@@ 1 3 -108.698726270031798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0889 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8665 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020802 |
| 3 3 | 1 1 | 13 | | 0.020802 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.005962
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9684 %
Double Excitation Contribution (+/-): 14.9560 % / 84.0756 %
||T1||/||T2|| : 0.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.067382 |
| 3 3 | 1 1 | 13 | | -0.067382 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.264308 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.213310 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.264308 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.213310 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.856598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.019682
Printed all double excitations greater than 0.199029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9437 %
Double Excitation Contribution (+/-): 20.3486 % / 71.7077 %
||T1||/||T2|| : 0.2938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.278741 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.207456 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.207456 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.395431 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.552208 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.552208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.056369
Printed all double excitations greater than 0.191892
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= 0.366147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193908 5.276508
2 0.367796 10.008248
3 0.368825 10.036251
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= 0.368825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193833 5.274470
2 0.367699 10.005585
3 0.368726 10.033533
Converged root to diff. 0.000100 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.696148192667309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0888 %
Double Excitation Contribution (+/-): 0.0446 % / 99.8667 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020787 |
| 3 3 | 1 1 | 13 | | 0.020787 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005959
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0092 %
Double Excitation Contribution (+/-): 14.9187 % / 84.0721 %
||T1||/||T2|| : 0.1010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.068849 |
| 3 3 | 1 1 | 13 | | -0.068849 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.263890 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.213269 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.263890 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.213269 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.856682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.020092
Printed all double excitations greater than 0.198988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0252 %
Double Excitation Contribution (+/-): 19.1148 % / 72.8600 %
||T1||/||T2|| : 0.2954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.280080 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.201631 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.201631 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.383379 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.559367 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.559367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.056658
Printed all double excitations greater than 0.191807
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= 0.367699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193865 5.275327
2 0.367738 10.006659
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.697135797305990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0888 %
Double Excitation Contribution (+/-): 0.0446 % / 99.8667 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020787 |
| 3 3 | 1 1 | 13 | | 0.020787 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005959
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0092 %
Double Excitation Contribution (+/-): 14.9187 % / 84.0721 %
||T1||/||T2|| : 0.1010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.068849 |
| 3 3 | 1 1 | 13 | | -0.068849 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.263891 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.213269 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.263891 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.213269 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.856682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.020092
Printed all double excitations greater than 0.198988
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198410 5.399002
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198298 5.395965
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198301 5.396040
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.866572905425457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0885 %
Double Excitation Contribution (+/-): 0.0444 % / 99.8671 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020753 |
| 3 3 | 1 1 | 13 | | 0.020753 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005950
Printed all double excitations greater than 0.199911
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.442253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2739850759 7.4555131689
2 0.3292655065 8.9597702053
3 0.3760855152 10.2338074487
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.790888675103076
@@ 2 2 -108.735608244500924
@@ 2 3 -108.688788235875847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8326 %
Double Excitation Contribution : 92.1674 %
||T1||/||T2|| : 0.2915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.058897 |
| 6 5 | 1 1 | 11 | | 0.270857 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.713636 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.223286 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.567525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.055973
Printed all double excitations greater than 0.192008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0104 %
Double Excitation Contribution : 99.9896 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.007197 |
| 4 3 | 1 1 | 10 | | -0.007197 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492075 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.492075 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492075 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.492075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.002036
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1205 %
Double Excitation Contribution : 98.8795 %
||T1||/||T2|| : 0.1065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.027554 |
| 6 5 | 1 1 | 11 | | 0.100231 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.420796 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832733 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.235909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.021171
Printed all double excitations greater than 0.198876
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= 0.376086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276757 7.530952
2 0.331905 9.031593
3 0.378794 10.307520
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= 0.378794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276649 7.527991
2 0.331800 9.028734
3 0.378687 10.304602
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= 0.378687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276653 7.528118
2 0.331804 9.028848
3 0.378691 10.304717
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.686182351313334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0351 %
Double Excitation Contribution : 91.9649 %
||T1||/||T2|| : 0.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.059328 |
| 6 5 | 1 1 | 11 | | 0.274445 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.713191 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222556 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.566775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.056692
Printed all double excitations greater than 0.191797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution : 99.9897 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.007181 |
| 4 3 | 1 1 | 10 | | -0.007181 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491908 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491908 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491908 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.002031
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1810 %
Double Excitation Contribution : 98.8190 %
||T1||/||T2|| : 0.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.027607 |
| 6 5 | 1 1 | 11 | | 0.103145 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.418679 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832808 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.237546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.021735
Printed all double excitations greater than 0.198815
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= 0.331804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278512 7.578700
2 0.333585 9.077314
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= 0.333585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278445 7.576883
2 0.333519 9.075502
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.731355161723670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1702 %
Double Excitation Contribution : 91.8298 %
||T1||/||T2|| : 0.2983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.059610 |
| 6 5 | 1 1 | 11 | | 0.276812 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.712836 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222116 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.566306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.057167
Printed all double excitations greater than 0.191656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution : 99.9897 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.007183 |
| 4 3 | 1 1 | 10 | | -0.007182 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491796 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491796 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491796 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.002032
Printed all double excitations greater than 0.199990
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280538 7.633833
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280463 7.631778
Converged root to diff. 0.000075 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.784411050211986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3247 %
Double Excitation Contribution : 91.6753 %
||T1||/||T2|| : 0.3013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.059942 |
| 6 5 | 1 1 | 11 | | 0.279492 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.712526 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.221589 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.565666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.057705
Printed all double excitations greater than 0.191494
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.371026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2376232697 6.4660580896
2 0.2863668343 7.7924379518
3 0.3092327294 8.4146506088
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.827250481311978
@@ 2 2 -108.778506916779705
@@ 2 3 -108.755641021673341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4347 %
Double Excitation Contribution (+/-): 4.8210 % / 93.7443 %
||T1||/||T2|| : 0.1206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.085135 |
| 6 5 | 1 1 | 11 | | 0.079123 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.646738 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.211118 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.023956
Printed all double excitations greater than 0.198560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1277 %
Double Excitation Contribution (+/-): 30.8502 % / 50.0221 %
||T1||/||T2|| : 0.4863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.433414 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.200334 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.549101 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.565891 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.346723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.087470
Printed all double excitations greater than 0.179858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0877 %
Double Excitation Contribution (+/-): 0.0973 % / 99.8149 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.020945 |
| 4 3 | 1 1 | 10 | | -0.020945 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493897 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493897 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493897 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005924
Printed all double excitations greater than 0.199912
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= 0.309233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240107 6.533653
2 0.289240 7.870611
3 0.311713 8.482154
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= 0.311713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240010 6.531004
2 0.289129 7.867612
3 0.311617 8.479517
Converged root to diff. 0.000097 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.753257224182960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3709 %
Double Excitation Contribution (+/-): 4.8411 % / 93.7880 %
||T1||/||T2|| : 0.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.085601 |
| 6 5 | 1 1 | 11 | | 0.074447 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.646978 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.211632 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.023417
Printed all double excitations greater than 0.198624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7342 %
Double Excitation Contribution (+/-): 30.5614 % / 49.7044 %
||T1||/||T2|| : 0.4958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.440248 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.200773 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.546525 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.564088 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.344996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.088846
Printed all double excitations greater than 0.179182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0882 %
Double Excitation Contribution (+/-): 0.0972 % / 99.8147 %
||T1||/||T2|| : 0.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.020996 |
| 4 3 | 1 1 | 10 | | -0.020996 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493871 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493871 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493871 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005938
Printed all double excitations greater than 0.199912
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= 0.289129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240886 6.554854
2 0.290133 7.894931
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= 0.290133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240848 6.553799
2 0.290089 7.893729
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.774784528629141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3520 %
Double Excitation Contribution (+/-): 4.8486 % / 93.7994 %
||T1||/||T2|| : 0.1171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.085788 |
| 6 5 | 1 1 | 11 | | 0.072947 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.647050 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.211818 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.023255
Printed all double excitations greater than 0.198643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9341 %
Double Excitation Contribution (+/-): 30.4678 % / 49.5981 %
||T1||/||T2|| : 0.4990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.442476 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.200942 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.545687 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.563458 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.344450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.089295
Printed all double excitations greater than 0.178959
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242701 6.604233
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242632 6.602353
Converged root to diff. 0.000069 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.822241730274939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3101 %
Double Excitation Contribution (+/-): 4.8567 % / 93.8332 %
||T1||/||T2|| : 0.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.086147 |
| 6 5 | 1 1 | 11 | | 0.069571 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.647197 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.212038 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.022892
Printed all double excitations greater than 0.198686
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.442253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2739850787 7.4555132444
2 0.3292655073 8.9597702252
3 0.3760855159 10.2338074696
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.790888672329260
@@ 3 2 -108.735608243768851
@@ 3 3 -108.688788235107594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8326 %
Double Excitation Contribution : 92.1674 %
||T1||/||T2|| : 0.2915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.058897 |
| 7 5 | 1 1 | 11 | | 0.270857 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.223286 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.713636 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.567525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.055973
Printed all double excitations greater than 0.192008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0104 %
Double Excitation Contribution : 99.9896 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.007197 |
| 4 2 | 1 1 | 5 | | -0.007197 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492075 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.492075 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492075 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.492075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.002036
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1205 %
Double Excitation Contribution : 98.8795 %
||T1||/||T2|| : 0.1065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.027554 |
| 7 5 | 1 1 | 11 | | -0.100231 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.420796 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.235909 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.021171
Printed all double excitations greater than 0.198876
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= 0.376086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276757 7.530952
2 0.331905 9.031593
3 0.378794 10.307520
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= 0.378794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276649 7.527991
2 0.331800 9.028734
3 0.378687 10.304602
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= 0.378687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276653 7.528118
2 0.331804 9.028848
3 0.378691 10.304717
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.686182351312198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0351 %
Double Excitation Contribution : 91.9649 %
||T1||/||T2|| : 0.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.059328 |
| 7 5 | 1 1 | 11 | | 0.274445 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222556 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.713191 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.566775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.056692
Printed all double excitations greater than 0.191797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution : 99.9897 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.007181 |
| 4 2 | 1 1 | 5 | | -0.007181 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.491908 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.491908 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491908 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.491908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.002031
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1810 %
Double Excitation Contribution : 98.8190 %
||T1||/||T2|| : 0.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.027607 |
| 7 5 | 1 1 | 11 | | -0.103145 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.418679 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.237546 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.021735
Printed all double excitations greater than 0.198815
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= 0.331804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278512 7.578700
2 0.333585 9.077314
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= 0.333585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278445 7.576883
2 0.333519 9.075502
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.731355161722632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1702 %
Double Excitation Contribution : 91.8298 %
||T1||/||T2|| : 0.2983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.059610 |
| 7 5 | 1 1 | 11 | | 0.276812 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222116 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.712836 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.566306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.057167
Printed all double excitations greater than 0.191656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution : 99.9897 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.007182 |
| 4 2 | 1 1 | 5 | | -0.007183 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.491796 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.491796 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491796 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.491796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.002032
Printed all double excitations greater than 0.199990
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280538 7.633833
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280463 7.631778
Converged root to diff. 0.000075 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.784411050212015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3247 %
Double Excitation Contribution : 91.6753 %
||T1||/||T2|| : 0.3013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.059942 |
| 7 5 | 1 1 | 11 | | 0.279492 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.221589 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.712526 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.565666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.057705
Printed all double excitations greater than 0.191494
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.403274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2362667849 6.4291462587
2 0.2847926648 7.7496026209
3 0.3078789483 8.3778123530
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.828606966177219
@@ 3 2 -108.780081086272986
@@ 3 3 -108.756994802708803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4729 %
Double Excitation Contribution (+/-): 4.8099 % / 93.7172 %
||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 | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.084856 |
| 7 5 | 1 1 | 11 | | 0.081787 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.646591 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.210834 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.024272
Printed all double excitations greater than 0.198522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8036 %
Double Excitation Contribution (+/-): 31.0012 % / 50.1952 %
||T1||/||T2|| : 0.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.429718 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.566888 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.200044 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.550440 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.347646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.086726
Printed all double excitations greater than 0.180218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0875 %
Double Excitation Contribution (+/-): 0.0975 % / 99.8150 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.020914 |
| 4 2 | 1 1 | 5 | | -0.020915 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.493909 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.493916 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493918 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.493915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.005915
Printed all double excitations greater than 0.199912
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= 0.307879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240160 6.535076
2 0.289301 7.872267
3 0.311766 8.483586
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= 0.311766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240007 6.530928
2 0.289130 7.867639
3 0.311615 8.479477
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= 0.311615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240013 6.531091
2 0.289136 7.867792
3 0.311621 8.479637
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.753252800451563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3700 %
Double Excitation Contribution (+/-): 4.8414 % / 93.7887 %
||T1||/||T2|| : 0.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.085592 |
| 7 5 | 1 1 | 11 | | 0.074397 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.646977 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.211638 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.023409
Printed all double excitations greater than 0.198625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7448 %
Double Excitation Contribution (+/-): 30.5553 % / 49.6999 %
||T1||/||T2|| : 0.4960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.440369 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.564058 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.200760 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.546471 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.344979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.088870
Printed all double excitations greater than 0.179171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0882 %
Double Excitation Contribution (+/-): 0.0972 % / 99.8147 %
||T1||/||T2|| : 0.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.020997 |
| 4 2 | 1 1 | 5 | | -0.020997 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.493870 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.493871 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493871 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.493871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005939
Printed all double excitations greater than 0.199912
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= 0.289136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240886 6.554847
2 0.290133 7.894923
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= 0.290133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240848 6.553801
2 0.290089 7.893710
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.774785232869235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3520 %
Double Excitation Contribution (+/-): 4.8487 % / 93.7993 %
||T1||/||T2|| : 0.1171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.085789 |
| 7 5 | 1 1 | 11 | | 0.072945 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.647050 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.211820 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.023255
Printed all double excitations greater than 0.198643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9331 %
Double Excitation Contribution (+/-): 30.4686 % / 49.5984 %
||T1||/||T2|| : 0.4990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.442465 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.563460 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.200940 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.545694 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.344451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.089293
Printed all double excitations greater than 0.178960
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242701 6.604233
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242632 6.602353
Converged root to diff. 0.000069 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.822241727729590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3101 %
Double Excitation Contribution (+/-): 4.8568 % / 93.8331 %
||T1||/||T2|| : 0.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.086147 |
| 7 5 | 1 1 | 11 | | 0.069570 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.647198 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.212039 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.022892
Printed all double excitations greater than 0.198686
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.384806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2696974670 7.3388413946
2 0.3251713778 8.8483632963
3 0.3377699118 9.1911868449
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.795176284044999
@@ 4 2 -108.739702373197360
@@ 4 3 -108.727103839217719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495767 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495768 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495768 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2822 %
Double Excitation Contribution : 99.7178 %
||T1||/||T2|| : 0.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.036289 |
| 3 2 | 1 1 | 3 | | 0.036289 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.277545 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.656485 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.656485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.010625
Printed all double excitations greater than 0.199718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5005 %
Double Excitation Contribution : 99.4995 %
||T1||/||T2|| : 0.0709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.048764 |
| 3 2 | 1 1 | 3 | | -0.048764 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.673681 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.673681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.014150
Printed all double excitations greater than 0.199499
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= 0.337770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270882 7.371076
2 0.326884 8.894968
3 0.339067 9.226483
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= 0.339067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270850 7.370197
2 0.326838 8.893723
3 0.339032 9.225527
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.725841855346658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495770 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495771 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495771 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2920 %
Double Excitation Contribution : 99.7080 %
||T1||/||T2|| : 0.0541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.036940 |
| 3 2 | 1 1 | 3 | | 0.036940 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.274788 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.656984 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.656984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.010808
Printed all double excitations greater than 0.199708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5048 %
Double Excitation Contribution : 99.4952 %
||T1||/||T2|| : 0.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.048982 |
| 3 2 | 1 1 | 3 | | -0.048982 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.673858 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.673858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.014210
Printed all double excitations greater than 0.199495
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= 0.326838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271152 7.378419
2 0.327274 8.905572
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= 0.327274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271141 7.378126
2 0.327259 8.905159
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.737615179886788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495772 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495773 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495773 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2937 %
Double Excitation Contribution : 99.7063 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.037047 |
| 3 2 | 1 1 | 3 | | 0.037047 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.274498 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.657061 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.657061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.010838
Printed all double excitations greater than 0.199706
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272496 7.414986
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272463 7.414109
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.792410257550557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495776 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495777 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495776 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.405679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1927955748 5.2462344606
2 0.2448081964 6.6615698910
3 0.3546769313 9.6512502475
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.872078176203289
@@ 4 2 -108.820065554594152
@@ 4 3 -108.710196819749115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0889 %
Double Excitation Contribution (+/-): 0.0446 % / 99.8665 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.020804 |
| 3 2 | 1 1 | 3 | | -0.020804 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494976 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.486821 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.486821 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005963
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2388 %
Double Excitation Contribution (+/-): 0.1598 % / 99.6014 %
||T1||/||T2|| : 0.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.034363 |
| 3 2 | 1 1 | 3 | | 0.034363 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.509740 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.465111 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.465111 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.509740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.009774
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2458 %
Double Excitation Contribution (+/-): 10.0488 % / 88.7054 %
||T1||/||T2|| : 0.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.076267 |
| 3 2 | 1 1 | 3 | | 0.076267 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.452701 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.338911 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.215055 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.423000 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.423000 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.215055 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.338911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.022323
Printed all double excitations greater than 0.198750
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= 0.354677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194225 5.285127
2 0.246567 6.709429
3 0.356480 9.700322
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= 0.356480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194175 5.283768
2 0.246506 6.707781
3 0.356421 9.698701
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.708453038506534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0887 %
Double Excitation Contribution (+/-): 0.0446 % / 99.8667 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.020778 |
| 3 2 | 1 1 | 3 | | -0.020778 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494933 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.486884 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.486884 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005956
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2394 %
Double Excitation Contribution (+/-): 0.1569 % / 99.6036 %
||T1||/||T2|| : 0.0490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.034404 |
| 3 2 | 1 1 | 3 | | 0.034404 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.509181 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.465956 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.465956 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.509181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.009786
Printed all double excitations greater than 0.199760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2843 %
Double Excitation Contribution (+/-): 10.0875 % / 88.6282 %
||T1||/||T2|| : 0.1141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.077477 |
| 3 2 | 1 1 | 3 | | 0.077477 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.446932 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.341746 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.215412 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.423146 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.423146 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.215412 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.341746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.022665
Printed all double excitations greater than 0.198712
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= 0.246506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197090 5.363102
2 0.250056 6.804373
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= 0.250056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196999 5.360621
2 0.249947 6.801397
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= 0.249947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197002 5.360697
2 0.249950 6.801488
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.814923655420884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0885 %
Double Excitation Contribution (+/-): 0.0444 % / 99.8671 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.020752 |
| 3 2 | 1 1 | 3 | | -0.020752 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494746 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487113 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.487113 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005949
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2412 %
Double Excitation Contribution (+/-): 0.1513 % / 99.6075 %
||T1||/||T2|| : 0.0492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.034525 |
| 3 2 | 1 1 | 3 | | 0.034525 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.508022 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.467663 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.467663 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.508023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.009822
Printed all double excitations greater than 0.199759
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198333 5.396917
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198300 5.396018
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.866573734510666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0884 %
Double Excitation Contribution (+/-): 0.0444 % / 99.8672 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.020744 |
| 3 2 | 1 1 | 3 | | -0.020744 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494718 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487153 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.487153 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005947
Printed all double excitations greater than 0.199912
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.620710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1219057786 3.3172249779
2 0.1309790773 3.5641219950
3 0.4473098628 12.1719205384
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.942967972467770
@@ 5 2 -108.933894673764613
@@ 5 3 -108.617563888199882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1235 %
Double Excitation Contribution : 2.8765 %
||T1||/||T2|| : 5.8107
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 | | 0.291201 |
| 6 2 | 1 1 | 13 | | -0.659583 |
| 7 3 | 1 1 | 16 | | -0.659583 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.038580 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.038580 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063592 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7978 %
Double Excitation Contribution : 3.2022 %
||T1||/||T2|| : 5.4980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.694720 |
| 7 3 | 1 1 | 16 | | 0.694720 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039623 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039623 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040480 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.075777 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040480 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.075777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8695 %
Double Excitation Contribution : 8.1305 %
||T1||/||T2|| : 3.3615
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 | | 0.901024 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.136586 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.079120 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.079120 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.093169 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.093169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.191697
Printed all double excitations greater than 0.057028
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= 0.447310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147254 4.006977
2 0.173186 4.712638
3 0.467768 12.728604
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= 0.467768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145621 3.962540
2 0.168463 4.584120
3 0.465552 12.668311
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= 0.465552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145800 3.967411
2 0.168991 4.598474
3 0.465796 12.674949
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= 0.465796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145781 3.966893
2 0.168937 4.597019
3 0.465772 12.674291
Converged root to diff. 0.000024 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.599102113666390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6858 %
Double Excitation Contribution : 3.3142 %
||T1||/||T2|| : 5.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.694169 |
| 7 3 | 1 1 | 16 | | 0.694169 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039842 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039842 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040720 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.075410 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040720 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.075410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0120 %
Double Excitation Contribution : 2.9880 %
||T1||/||T2|| : 5.6980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.373991 |
| 6 2 | 1 1 | 13 | | -0.638273 |
| 7 3 | 1 1 | 16 | | -0.638273 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.040024 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.040421 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.040421 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064051 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5560 %
Double Excitation Contribution : 8.4440 %
||T1||/||T2|| : 3.2928
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 | | 0.876409 |
| 6 2 | 1 1 | 13 | | 0.213342 |
| 7 3 | 1 1 | 16 | | 0.213342 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.138756 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.082747 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.082747 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.098587 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.098587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.191370
Printed all double excitations greater than 0.058117
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= 0.168937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164548 4.477592
2 0.217563 5.920177
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= 0.217563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162054 4.409706
2 0.211783 5.762919
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= 0.211783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162356 4.417919
2 0.212502 5.782477
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= 0.212502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162319 4.416925
2 0.212414 5.780077
Converged root to diff. 0.000088 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.852459819554795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5441 %
Double Excitation Contribution : 3.4559 %
||T1||/||T2|| : 5.2855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.693466 |
| 7 3 | 1 1 | 16 | | 0.693466 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040015 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.044323 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.044323 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040015 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040776 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.074728 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040776 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.074728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7629 %
Double Excitation Contribution : 3.2371 %
||T1||/||T2|| : 5.4673
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 | | 0.467971 |
| 6 2 | 1 1 | 13 | | -0.606079 |
| 7 3 | 1 1 | 16 | | -0.606079 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050099 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042904 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042904 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063055 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196736
Printed all double excitations greater than 0.035984
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164874 4.486456
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164751 4.483089
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164756 4.483249
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.900117377316860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5232 %
Double Excitation Contribution : 3.4768 %
||T1||/||T2|| : 5.2689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.693357 |
| 7 3 | 1 1 | 16 | | 0.693357 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040029 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.045562 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.045562 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040029 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040759 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.074594 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040759 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.074594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196492
Printed all double excitations greater than 0.037293
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.290156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0354468872 0.9645588654
2 0.0943680966 2.5678865345
3 0.2790679459 7.5938250963
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.029426863875898
@@ 5 2 -108.970505654404064
@@ 5 3 -108.785805805142317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4843 %
Double Excitation Contribution (+/-): 0.1212 % / 0.3945 %
||T1||/||T2|| : 13.8895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697380 |
| 7 3 | 1 1 | 16 | | 0.697380 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015232 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4979 %
Double Excitation Contribution (+/-): 0.0779 % / 0.4241 %
||T1||/||T2|| : 14.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.702729 |
| 7 3 | 1 1 | 16 | | 0.702729 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014863 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014863 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014624 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0111 %
Double Excitation Contribution (+/-): 0.1281 % / 0.8607 %
||T1||/||T2|| : 10.0062
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 | | 0.978269 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.033133 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.033133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019889
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= 0.279068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035493 0.965813
2 0.094787 2.579281
3 0.279257 7.598960
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= 0.279257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035492 0.965791
2 0.094780 2.579091
3 0.279254 7.598876
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.785620176855360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4842 %
Double Excitation Contribution (+/-): 0.1212 % / 0.3945 %
||T1||/||T2|| : 13.8883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697361 |
| 7 3 | 1 1 | 16 | | 0.697361 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015241 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4976 %
Double Excitation Contribution (+/-): 0.0779 % / 0.4246 %
||T1||/||T2|| : 14.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.702722 |
| 7 3 | 1 1 | 16 | | 0.702722 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014859 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014859 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014609 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0112 %
Double Excitation Contribution (+/-): 0.1281 % / 0.8607 %
||T1||/||T2|| : 10.0067
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 | | 0.978253 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.033138 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.033138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019888
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= 0.094780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036351 0.989163
2 0.100869 2.744773
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= 0.100869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036329 0.988558
2 0.100696 2.740080
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= 0.100696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036329 0.988576
2 0.100701 2.740214
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.964172746223227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4877 %
Double Excitation Contribution (+/-): 0.1201 % / 0.3923 %
||T1||/||T2|| : 13.9349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697036 |
| 7 3 | 1 1 | 16 | | 0.697036 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015069 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4933 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4304 %
||T1||/||T2|| : 14.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.702610 |
| 7 3 | 1 1 | 16 | | 0.702610 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014831 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014831 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014582 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014237
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036589 0.995630
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036588 0.995606
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.028285912201625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4885 %
Double Excitation Contribution (+/-): 0.1198 % / 0.3917 %
||T1||/||T2|| : 13.9460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.696945 |
| 7 3 | 1 1 | 16 | | 0.696945 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015024 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014304
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.578772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1590336612 4.3275260568
2 0.3103982544 8.4463661592
3 0.5116422717 13.9224944344
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.905840089848269
@@ 6 2 -108.754475496607640
@@ 6 3 -108.553231479291028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4664 %
Double Excitation Contribution : 4.5336 %
||T1||/||T2|| : 4.5888
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 | | 0.974410 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078114 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.105639 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.055511 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2934 %
Double Excitation Contribution : 3.7066 %
||T1||/||T2|| : 5.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.975267 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054725 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.075856 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.042190 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.043506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6169 %
Double Excitation Contribution : 65.3831 %
||T1||/||T2|| : 0.7276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.567189 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613831 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.244093 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.400232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.117672
Printed all double excitations greater than 0.161720
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= 0.511642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162764 4.429030
2 0.314094 8.546943
3 0.515425 14.025439
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= 0.515425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162570 4.423741
2 0.313899 8.541634
3 0.515224 14.019951
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= 0.515224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162580 4.424013
2 0.313909 8.541908
3 0.515236 14.020292
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.549637478421644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3588 %
Double Excitation Contribution : 4.6412 %
||T1||/||T2|| : 4.5328
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 | | 0.973802 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078358 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.108334 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.057278 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.053774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195304
Printed all double excitations greater than 0.043087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2918 %
Double Excitation Contribution : 3.7082 %
||T1||/||T2|| : 5.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.975136 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054461 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.075411 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041884 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.043247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3355 %
Double Excitation Contribution : 64.6645 %
||T1||/||T2|| : 0.7392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.572716 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609817 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.240496 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.399846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.118887
Printed all double excitations greater than 0.160828
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= 0.313909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171198 4.658524
2 0.322794 8.783677
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= 0.322794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170878 4.649837
2 0.322463 8.774662
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= 0.322463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170890 4.650148
2 0.322475 8.774993
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.742398693357202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1185 %
Double Excitation Contribution : 4.8815 %
||T1||/||T2|| : 4.4142
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 | | 0.972406 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078771 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.114210 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060986 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195057
Printed all double excitations greater than 0.044188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2886 %
Double Excitation Contribution : 3.7114 %
||T1||/||T2|| : 5.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.974806 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053736 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.074190 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041086 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.042586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038530
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175736 4.782025
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175598 4.778274
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175602 4.778378
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.889271590791481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9951 %
Double Excitation Contribution : 5.0049 %
||T1||/||T2|| : 4.3567
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 | | 0.971658 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078877 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.117172 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.062793 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194931
Printed all double excitations greater than 0.044743
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.595725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178202030 3.2060508126
2 0.2675332291 7.2799494859
3 0.5159030063 14.0384349207
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.947053547989938
@@ 6 2 -108.797340521935254
@@ 6 3 -108.548970744685761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0243 %
Double Excitation Contribution (+/-): 0.1680 % / 0.8077 %
||T1||/||T2|| : 10.0744
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 | | 0.989079 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027805 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022788 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022363 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.036379 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.019878 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1540 %
Double Excitation Contribution (+/-): 0.0855 % / 0.7605 %
||T1||/||T2|| : 10.8259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.985975 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027565 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.027101 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.025409 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0318 %
Double Excitation Contribution (+/-): 9.9314 % / 74.0368 %
||T1||/||T2|| : 0.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.108168 |
| 6 1 | 1 1 | 1 | | 0.376702 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.613846 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.281266 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.550683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.080080
Printed all double excitations greater than 0.183268
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= 0.515903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121758 3.313209
2 0.271187 7.379371
3 0.521341 14.186415
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= 0.521341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121513 3.306531
2 0.270957 7.373116
3 0.520999 14.177093
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= 0.520999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121528 3.306950
2 0.270971 7.373502
3 0.521022 14.177724
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.543851980702613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0127 %
Double Excitation Contribution (+/-): 0.1657 % / 0.8216 %
||T1||/||T2|| : 10.0142
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 | | 0.988903 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027456 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022880 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022857 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037239 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.020864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1551 %
Double Excitation Contribution (+/-): 0.0852 % / 0.7597 %
||T1||/||T2|| : 10.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.985908 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027376 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.027020 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.025235 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9007 %
Double Excitation Contribution (+/-): 9.4716 % / 72.6278 %
||T1||/||T2|| : 0.4669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.108335 |
| 6 1 | 1 1 | 1 | | 0.401373 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.601946 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.274686 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.553561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.084618
Printed all double excitations greater than 0.181217
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= 0.270971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130523 3.551714
2 0.279721 7.611584
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= 0.279721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130277 3.545028
2 0.279474 7.604882
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= 0.279474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130284 3.545221
2 0.279481 7.605070
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.785392570219429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9881 %
Double Excitation Contribution (+/-): 0.1598 % / 0.8520 %
||T1||/||T2|| : 9.8908
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 | | 0.988460 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026564 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023043 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023921 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.039020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1590 %
Double Excitation Contribution (+/-): 0.0844 % / 0.7566 %
||T1||/||T2|| : 10.8583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.985693 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026842 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.026738 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.024743 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018341
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134148 3.650354
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134059 3.647939
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.930814448681716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9795 %
Double Excitation Contribution (+/-): 0.1571 % / 0.8634 %
||T1||/||T2|| : 9.8483
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 | | 0.988255 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026162 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023087 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.020719 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024342 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.039650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020204
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.578772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1590336612 4.3275260568
2 0.3103982544 8.4463661592
3 0.5116422717 13.9224944344
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.905840089848269
@@ 7 2 -108.754475496607640
@@ 7 3 -108.553231479291028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4664 %
Double Excitation Contribution : 4.5336 %
||T1||/||T2|| : 4.5888
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 | | 0.974410 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078114 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.055511 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.105639 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2934 %
Double Excitation Contribution : 3.7066 %
||T1||/||T2|| : 5.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.975267 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054725 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.075856 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.042190 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.043506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6169 %
Double Excitation Contribution : 65.3831 %
||T1||/||T2|| : 0.7276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.567189 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.244093 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613831 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.400232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.117672
Printed all double excitations greater than 0.161720
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= 0.511642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162764 4.429030
2 0.314094 8.546943
3 0.515425 14.025439
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= 0.515425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162570 4.423741
2 0.313899 8.541634
3 0.515224 14.019951
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= 0.515224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162580 4.424013
2 0.313909 8.541908
3 0.515236 14.020292
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.549637478421658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3588 %
Double Excitation Contribution : 4.6412 %
||T1||/||T2|| : 4.5328
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 | | 0.973802 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078358 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.057278 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.108334 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.053774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195304
Printed all double excitations greater than 0.043087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2918 %
Double Excitation Contribution : 3.7082 %
||T1||/||T2|| : 5.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.975136 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054461 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.075411 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041884 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.043247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3355 %
Double Excitation Contribution : 64.6645 %
||T1||/||T2|| : 0.7392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.572716 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.240496 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609817 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.399846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.118887
Printed all double excitations greater than 0.160828
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= 0.313909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171198 4.658524
2 0.322794 8.783677
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= 0.322794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170878 4.649837
2 0.322463 8.774662
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= 0.322463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170890 4.650148
2 0.322475 8.774993
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.742398693357202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1185 %
Double Excitation Contribution : 4.8815 %
||T1||/||T2|| : 4.4142
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 | | 0.972406 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078771 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060986 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.114210 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195057
Printed all double excitations greater than 0.044188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2886 %
Double Excitation Contribution : 3.7114 %
||T1||/||T2|| : 5.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.974806 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053736 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.074190 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041086 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.042586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038530
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175736 4.782025
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175598 4.778274
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175602 4.778378
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.889271590791481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9951 %
Double Excitation Contribution : 5.0049 %
||T1||/||T2|| : 4.3567
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 | | 0.971658 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078877 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.062793 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.117172 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194931
Printed all double excitations greater than 0.044743
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.595725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178202030 3.2060508126
2 0.2675332291 7.2799494859
3 0.5159030063 14.0384349207
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.947053547989952
@@ 7 2 -108.797340521935254
@@ 7 3 -108.548970744685761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0243 %
Double Excitation Contribution (+/-): 0.1680 % / 0.8077 %
||T1||/||T2|| : 10.0744
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 | | 0.989079 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027805 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022788 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.036379 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022363 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.019878 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1540 %
Double Excitation Contribution (+/-): 0.0855 % / 0.7605 %
||T1||/||T2|| : 10.8259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.985975 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027565 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.027101 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.025409 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0318 %
Double Excitation Contribution (+/-): 9.9314 % / 74.0368 %
||T1||/||T2|| : 0.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.108168 |
| 7 1 | 1 1 | 1 | | 0.376702 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.281266 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.613846 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.550683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.080080
Printed all double excitations greater than 0.183268
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= 0.515903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121758 3.313209
2 0.271187 7.379371
3 0.521341 14.186415
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= 0.521341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121513 3.306531
2 0.270957 7.373116
3 0.520999 14.177093
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= 0.520999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121528 3.306950
2 0.270971 7.373502
3 0.521022 14.177724
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.543851980702613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0127 %
Double Excitation Contribution (+/-): 0.1657 % / 0.8216 %
||T1||/||T2|| : 10.0142
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 | | 0.988903 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027456 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022880 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037239 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022857 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1551 %
Double Excitation Contribution (+/-): 0.0852 % / 0.7597 %
||T1||/||T2|| : 10.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.985908 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027376 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.027020 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.025235 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9007 %
Double Excitation Contribution (+/-): 9.4716 % / 72.6278 %
||T1||/||T2|| : 0.4669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.108335 |
| 7 1 | 1 1 | 1 | | 0.401373 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.274686 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.601946 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.553561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.084618
Printed all double excitations greater than 0.181217
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= 0.270971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130523 3.551714
2 0.279721 7.611584
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= 0.279721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130277 3.545028
2 0.279474 7.604882
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= 0.279474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130284 3.545221
2 0.279481 7.605070
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.785392570219429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9881 %
Double Excitation Contribution (+/-): 0.1598 % / 0.8520 %
||T1||/||T2|| : 9.8908
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 | | 0.988460 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026564 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023043 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.039020 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1590 %
Double Excitation Contribution (+/-): 0.0844 % / 0.7566 %
||T1||/||T2|| : 10.8583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.985693 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026842 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.026738 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.024743 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018341
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134148 3.650354
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134059 3.647939
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.930814448681730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9795 %
Double Excitation Contribution (+/-): 0.1571 % / 0.8634 %
||T1||/||T2|| : 9.8483
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 | | 0.988255 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026162 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023087 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.039650 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024342 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.020719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020204
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.900370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0539166241 1.4671459750
2 0.0828403444 2.2542004408
3 0.7262626601 19.7626122823
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.010957126881465
@@ 8 2 -108.982033406583525
@@ 8 3 -108.338611090895597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4098 %
Double Excitation Contribution : 1.5902 %
||T1||/||T2|| : 7.8668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700591 |
| 7 2 | 1 1 | 3 | | -0.700590 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.007954 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006868 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.007954 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006868 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005983 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005983 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.007911 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.007911 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013071 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013071 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.011882 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014048 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.015798 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015458 |
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005541 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005273 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.015798 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005273 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005541 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.011882 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009743 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009743 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014048 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015458 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005306 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013313 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022116 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007218 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022116 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.005974 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005937 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005500 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006628 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006036 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007218 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009339 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006235 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006357 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008302 |
| 6 1 1 3 | 3 5 1 1 | 3 10 | 299 | 0.005075 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008050 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008050 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024205 |
| 2 1 5 3 | 2 4 1 1 | 15 9 | 296 | 0.005075 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024205 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006357 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005134 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008302 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008253 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005306 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013313 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007218 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007218 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022116 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006036 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022116 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.005974 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005937 |
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005500 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006628 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009339 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006235 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006357 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008302 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008050 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008050 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024205 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006357 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008302 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024205 |
| 3 4 5 3 | 2 1 1 1 | 15 10 | 506 | 0.005075 |
| 7 6 1 5 | 3 1 1 1 | 3 11 | 509 | -0.005075 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005134 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008253 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.006930 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.022990 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019152 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014048 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007386 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011587 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007525 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006773 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006667 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.011882 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008815 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010510 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008574 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.018812 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006828 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007096 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009249 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.011882 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.006930 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014048 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010510 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008815 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008574 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.022990 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007386 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011587 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006773 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006667 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006828 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009249 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019152 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.018812 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007096 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.005044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0217 %
Double Excitation Contribution : 2.9783 %
||T1||/||T2|| : 5.7075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.695889 |
| 7 2 | 1 1 | 3 | | 0.695889 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.038648 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075779 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.038648 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5542 %
Double Excitation Contribution : 99.4458 %
||T1||/||T2|| : 0.0747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.036490 |
| 7 2 | 1 1 | 3 | | 0.036490 |
| 8 1 | 1 2 | 2 | | 0.052246 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690214 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.014889
Printed all double excitations greater than 0.199445
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= 0.726263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092690 2.522213
2 0.117339 3.192949
3 0.754179 20.522260
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= 0.754179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.087921 2.392458
2 0.113031 3.075729
3 0.750420 20.419957
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= 0.750420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.088587 2.410578
2 0.113632 3.092071
3 0.750939 20.434087
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= 0.750939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.088499 2.408179
2 0.113552 3.089895
3 0.750868 20.432145
Converged root to diff. 0.000071 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.314006213207890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3647 %
Double Excitation Contribution : 1.6353 %
||T1||/||T2|| : 7.7557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700195 |
| 7 2 | 1 1 | 3 | | -0.700195 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008237 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006931 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008237 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006931 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005923 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005923 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.009767 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.005430 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.009767 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.005430 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013236 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013236 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012011 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.012305 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.012655 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.005268 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014189 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016202 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015716 |
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005486 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005220 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016202 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005220 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005486 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012011 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009802 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.012655 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.005268 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.012305 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009802 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014189 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015716 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005360 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013467 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022360 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007415 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005262 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022360 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006109 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005832 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005352 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006690 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006104 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007415 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009426 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006237 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006407 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008236 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008501 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008501 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024466 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024466 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006407 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005352 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008236 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008342 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005360 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013467 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007415 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007415 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005262 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022360 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006104 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022360 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006109 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005832 |
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005352 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006690 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009426 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006237 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006407 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008236 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008501 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008501 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024466 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006407 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008236 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024466 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005352 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008342 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005727 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.019957 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019625 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014189 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007451 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011702 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007670 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006885 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006691 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012011 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008648 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019139 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006807 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007073 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009359 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012011 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005727 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014189 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008648 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.019957 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007451 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011702 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006885 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006691 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006807 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009359 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019625 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019139 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007073 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.005115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9064 %
Double Excitation Contribution : 3.0936 %
||T1||/||T2|| : 5.5969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.695261 |
| 7 2 | 1 1 | 3 | | 0.695261 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.039944 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075964 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.039944 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5359 %
Double Excitation Contribution : 99.4641 %
||T1||/||T2|| : 0.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.033962 |
| 7 2 | 1 1 | 3 | | 0.033962 |
| 8 1 | 1 2 | 2 | | 0.054023 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.687623 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.687627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.014641
Printed all double excitations greater than 0.199463
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= 0.113552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146351 3.982409
2 0.167185 4.549337
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= 0.167185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143673 3.909541
2 0.164635 4.479946
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= 0.164635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143803 3.913087
2 0.164759 4.483318
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= 0.164759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143797 3.912919
2 0.164753 4.483158
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.900120717431562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0455 %
Double Excitation Contribution : 1.9545 %
||T1||/||T2|| : 7.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.698511 |
| 7 2 | 1 1 | 3 | | -0.698511 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008951 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006953 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008951 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006953 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005877 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005877 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013285 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006493 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013285 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006493 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013606 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013606 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012147 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.026544 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.006475 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.024810 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.008862 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014323 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016767 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016021 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016767 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012147 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010022 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.024810 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.008862 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.026544 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010022 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.006475 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014323 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016021 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013674 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022664 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007732 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022664 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006251 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006745 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006195 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007732 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009535 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006200 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.006054 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006472 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008095 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009242 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009242 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024776 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024776 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006472 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005729 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008095 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008480 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013674 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007732 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007732 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022664 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006195 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022664 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006251 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006745 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009535 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006200 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.006054 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006472 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008095 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009242 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009242 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024776 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006472 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008095 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024776 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005729 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008480 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013942 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020127 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014323 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007511 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011775 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007817 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007082 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006688 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012147 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.011048 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.007622 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.012782 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008747 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019382 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006753 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007017 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009524 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012147 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014323 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.012782 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.011048 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008747 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.007622 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013942 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007511 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011775 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007082 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006688 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006753 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009524 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020127 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019382 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007017 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.005592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5228 %
Double Excitation Contribution : 3.4772 %
||T1||/||T2|| : 5.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693357 |
| 7 2 | 1 1 | 3 | | 0.693357 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.040763 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074597 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.040763 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196492
Printed all double excitations greater than 0.037295
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144867 3.942027
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144815 3.940620
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.920058642511492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0369 %
Double Excitation Contribution : 1.9631 %
||T1||/||T2|| : 7.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.698467 |
| 7 2 | 1 1 | 3 | | -0.698467 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008967 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006952 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008967 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006952 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005875 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005875 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013356 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006513 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013356 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006513 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013611 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013611 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012148 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.026801 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.006542 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.025030 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.008924 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014324 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016771 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016021 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016771 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012148 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010026 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.025030 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.008924 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.026801 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010026 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.006542 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014324 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016021 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013677 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022668 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007738 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022668 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006252 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006745 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006197 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007738 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009537 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006198 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.006077 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006472 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008091 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009254 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009254 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024780 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024780 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006472 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005736 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008091 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008484 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013677 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007738 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007738 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022668 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006197 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022668 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006252 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006745 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009537 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006198 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.006077 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006472 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008091 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009254 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009254 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024780 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006472 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008091 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024780 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005736 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008484 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013823 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020130 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014324 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007512 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011774 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007817 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007086 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006687 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012148 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.011287 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.007688 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013058 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008749 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019380 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006751 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007014 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009527 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012148 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014324 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013058 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.011287 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008749 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.007688 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013823 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007512 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011774 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007086 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006687 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006751 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009527 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020130 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019380 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007014 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.005604
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.716846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0685232347 1.8646120667
2 0.0994240559 2.7054661838
3 0.6134349116 16.6924130686
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.996350516332541
@@ 8 2 -108.965449695166654
@@ 8 3 -108.451438839386597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5133 %
Double Excitation Contribution (+/-): 0.0851 % / 0.4016 %
||T1||/||T2|| : 14.2991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.703118 |
| 7 2 | 1 1 | 3 | | 0.703118 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014491 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0379 %
Double Excitation Contribution (+/-): 0.1003 % / 0.8617 %
||T1||/||T2|| : 10.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702188 |
| 7 2 | 1 1 | 3 | | -0.702188 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.022430 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038975 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.022430 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0581 %
Double Excitation Contribution (+/-): 0.4689 % / 98.4731 %
||T1||/||T2|| : 0.1034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.028732 |
| 8 1 | 1 2 | 2 | | -0.096826 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.691549 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.691549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.020572
Printed all double excitations greater than 0.198939
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= 0.613435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077225 2.101394
2 0.108211 2.944567
3 0.619266 16.851094
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= 0.619266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076799 2.089815
2 0.107777 2.932771
3 0.618953 16.842568
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= 0.618953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076822 2.090428
2 0.107800 2.933393
3 0.618970 16.843021
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.445904116656465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5093 %
Double Excitation Contribution (+/-): 0.0826 % / 0.4080 %
||T1||/||T2|| : 14.2410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.703006 |
| 7 2 | 1 1 | 3 | | 0.703006 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014549 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0375 %
Double Excitation Contribution (+/-): 0.0978 % / 0.8647 %
||T1||/||T2|| : 10.1440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702095 |
| 7 2 | 1 1 | 3 | | -0.702095 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.022213 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038704 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.022213 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0744 %
Double Excitation Contribution (+/-): 0.4715 % / 98.4541 %
||T1||/||T2|| : 0.1042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.029125 |
| 8 1 | 1 2 | 2 | | -0.097534 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.691295 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.691295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.020731
Printed all double excitations greater than 0.198923
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= 0.107800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100491 2.734495
2 0.132571 3.607437
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= 0.132571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099754 2.714436
2 0.131777 3.585847
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= 0.131777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099777 2.715078
2 0.131802 3.586524
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.933071406747359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4941 %
Double Excitation Contribution (+/-): 0.0766 % / 0.4293 %
||T1||/||T2|| : 14.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702632 |
| 7 2 | 1 1 | 3 | | 0.702632 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014596 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0408 %
Double Excitation Contribution (+/-): 0.0914 % / 0.8678 %
||T1||/||T2|| : 10.1614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701804 |
| 7 2 | 1 1 | 3 | | -0.701804 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.021273 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.037500 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.021273 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.037500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019588
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100725 2.740868
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.100725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100698 2.740135
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.964175635611142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4934 %
Double Excitation Contribution (+/-): 0.0764 % / 0.4302 %
||T1||/||T2|| : 14.0141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702613 |
| 7 2 | 1 1 | 3 | | 0.702613 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014588 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014235
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5658815021
Total MP2 energy: -109.1321319813
Total CC2 energy: -109.1770770727
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6228118 | 16.94757 | 136691.380 | 82.85 |
| ^1Ag | 2 | 0.7598734 | 20.67721 | 166772.924 | 29.33 |
| ^1Ag | 3 | 0.7957791 | 21.65425 | 174653.330 | 29.27 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5658174 | 15.39667 | 124182.561 | 95.05 |
| ^3Ag | 2 | 0.8031311 | 21.85431 | 176266.910 | 52.47 |
| ^3Ag | 3 | 0.8043461 | 21.88737 | 176533.552 | 46.19 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4692363 | 12.76857 | 102985.455 | 77.37 |
| ^1B3u | 2 | 0.9012017 | 24.52295 | 197790.916 | 60.05 |
| ^1B3u | 3 | 0.9541260 | 25.96309 | 209406.450 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4027259 | 10.95873 | 88388.113 | 95.03 |
| ^3B3u | 2 | 0.8678203 | 23.61459 | 190464.534 | 75.43 |
| ^3B3u | 3 | 0.9539990 | 25.95963 | 209378.580 | 3.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4692367 | 12.76858 | 102985.540 | 77.37 |
| ^1B2u | 2 | 0.9012017 | 24.52295 | 197790.905 | 60.05 |
| ^1B2u | 3 | 0.9541260 | 25.96309 | 209406.448 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4027257 | 10.95873 | 88388.084 | 95.03 |
| ^3B2u | 2 | 0.8678203 | 23.61459 | 190464.536 | 75.43 |
| ^3B2u | 3 | 0.9539990 | 25.95963 | 209378.580 | 3.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7957793 | 21.65426 | 174653.365 | 17.49 |
| ^1B1g | 2 | 0.8024616 | 21.83609 | 176119.967 | 16.62 |
| ^1B1g | 3 | 0.8629892 | 23.48313 | 189404.233 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8015748 | 21.81196 | 175925.330 | 44.27 |
| ^3B1g | 2 | 0.8043457 | 21.88736 | 176533.478 | 46.19 |
| ^3B1g | 3 | 0.8629881 | 23.48310 | 189403.995 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2876695 | 7.82789 | 63136.159 | 97.27 |
| ^1B1u | 2 | 0.3577112 | 9.73382 | 78508.539 | 96.10 |
| ^1B1u | 3 | 0.5273739 | 14.35057 | 115745.199 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1566657 | 4.26309 | 34384.151 | 99.40 |
| ^3B1u | 2 | 0.2092002 | 5.69263 | 45914.135 | 99.37 |
| ^3B1u | 3 | 0.3532802 | 9.61324 | 77536.046 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2485032 | 6.76212 | 54540.149 | 94.04 |
| ^1B2g | 2 | 0.4387888 | 11.94005 | 96303.000 | 97.44 |
| ^1B2g | 3 | 0.6903142 | 18.78441 | 151506.462 | 80.37 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2103869 | 5.72492 | 46174.591 | 98.38 |
| ^3B2g | 2 | 0.3904447 | 10.62454 | 85692.711 | 99.27 |
| ^3B2g | 3 | 0.6704248 | 18.24319 | 147141.229 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2485032 | 6.76212 | 54540.149 | 94.04 |
| ^1B3g | 2 | 0.4387888 | 11.94005 | 96303.000 | 97.44 |
| ^1B3g | 3 | 0.6903142 | 18.78441 | 151506.462 | 80.37 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2103869 | 5.72492 | 46174.591 | 98.38 |
| ^3B3g | 2 | 0.3904447 | 10.62454 | 85692.711 | 99.27 |
| ^3B3g | 3 | 0.6704248 | 18.24319 | 147141.229 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2558412 | 6.96179 | 56150.662 | 97.88 |
| ^1Au | 2 | 0.2876695 | 7.82788 | 63136.152 | 97.27 |
| ^1Au | 3 | 1.1142668 | 30.32074 | 244553.295 | 86.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2091914 | 5.69239 | 45912.212 | 99.37 |
| ^3Au | 2 | 0.2499926 | 6.80264 | 54867.025 | 99.16 |
| ^3Au | 3 | 1.1095431 | 30.19220 | 243516.571 | 96.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5542653119
2 ^1Ag -108.4172037113
3 ^1Ag -108.3812979400
1 ^3Ag -108.6112596873
2 ^3Ag -108.3739459293
3 ^3Ag -108.3727310170
1 ^1B3u -108.7078408076
2 ^1B3u -108.2758753409
3 ^1B3u -108.2229510716
1 ^3B3u -108.7743511922
2 ^3B3u -108.3092567938
3 ^3B3u -108.2230780567
1 ^1B2u -108.7078404215
2 ^1B2u -108.2758753931
3 ^1B2u -108.2229510840
1 ^3B2u -108.7743513255
2 ^3B2u -108.3092567866
3 ^3B2u -108.2230780580
1 ^1B1g -108.3812977802
2 ^1B1g -108.3746154490
3 ^1B1g -108.3140878831
1 ^3B1g -108.3755022828
2 ^3B1g -108.3727313570
3 ^3B1g -108.3140889672
1 ^1B1u -108.8894075608
2 ^1B1u -108.8193658456
3 ^1B1u -108.6497031373
1 ^3B1u -109.0204113512
2 ^3B1u -108.9678768806
3 ^3B1u -108.8237968513
1 ^1B2g -108.9285738647
2 ^1B2g -108.7382883139
3 ^1B2g -108.4867628347
1 ^3B2g -108.9666901529
2 ^3B2g -108.7866323487
3 ^3B2g -108.5066522960
1 ^1B3g -108.9285738647
2 ^1B3g -108.7382883139
3 ^1B3g -108.4867628347
1 ^3B3g -108.9666901529
2 ^3B3g -108.7866323487
3 ^3B3g -108.5066522960
1 ^1Au -108.9212358281
2 ^1Au -108.8894075952
3 ^1Au -108.0628102634
1 ^3Au -108.9678856397
2 ^3Au -108.9270845120
3 ^3Au -108.0675339262
Total SCF energy: -108.5658815021
Total RSTAR energy: -109.1770770727
Total CCSD energy: -109.0186426809
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2402417 | 6.53731 | 52726.966 | 0.55 |
| ^1Ag | 2 | 0.3086808 | 8.39963 | 67747.595 | 0.00 |
| ^1Ag | 3 | 0.3816396 | 10.38494 | 83760.204 | 2.49 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2394761 | 6.51648 | 52558.937 | 0.08 |
| ^3Ag | 2 | 0.4273474 | 11.62871 | 93791.908 | 2.29 |
| ^3Ag | 3 | 0.4360205 | 11.86472 | 95695.444 | 10.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3429060 | 9.33095 | 75259.178 | 16.11 |
| ^1B3u | 2 | 0.3932470 | 10.70080 | 86307.741 | 0.01 |
| ^1B3u | 3 | 0.4422526 | 12.03431 | 97063.231 | 5.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3082255 | 8.38724 | 67647.681 | 1.04 |
| ^3B3u | 2 | 0.3539496 | 9.63146 | 77682.955 | 59.59 |
| ^3B3u | 3 | 0.3710258 | 10.09613 | 81430.757 | 0.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3429061 | 9.33095 | 75259.191 | 16.11 |
| ^1B2u | 2 | 0.3932469 | 10.70079 | 86307.727 | 0.01 |
| ^1B2u | 3 | 0.4422526 | 12.03431 | 97063.226 | 5.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3082255 | 8.38724 | 67647.681 | 1.04 |
| ^3B2u | 2 | 0.3539493 | 9.63145 | 77682.896 | 59.59 |
| ^3B2u | 3 | 0.4032740 | 10.97364 | 88508.403 | 76.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3086809 | 8.39964 | 67747.632 | 0.00 |
| ^1B1g | 2 | 0.3816413 | 10.38499 | 83760.586 | 1.36 |
| ^1B1g | 3 | 0.3848062 | 10.47111 | 84455.206 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2394762 | 6.51648 | 52558.940 | 0.08 |
| ^3B1g | 2 | 0.3003268 | 8.17231 | 65914.121 | 0.27 |
| ^3B1g | 3 | 0.4056786 | 11.03908 | 89036.152 | 2.98 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2027508 | 5.51713 | 44498.654 | 95.47 |
| ^1B1u | 2 | 0.3007303 | 8.18329 | 66002.678 | 95.49 |
| ^1B1u | 3 | 0.6207099 | 16.89038 | 136230.086 | 87.97 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0274418 | 0.74673 | 6022.778 | 99.52 |
| ^3B1u | 2 | 0.1142022 | 3.10760 | 25064.493 | 99.42 |
| ^3B1u | 3 | 0.2901561 | 7.89555 | 63681.911 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1944837 | 5.29217 | 42684.228 | 94.52 |
| ^1B2g | 2 | 0.3515129 | 9.56515 | 77148.167 | 96.15 |
| ^1B2g | 3 | 0.5787722 | 15.74919 | 127025.816 | 50.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1466986 | 3.99187 | 32196.617 | 98.93 |
| ^3B2g | 2 | 0.2988547 | 8.13225 | 65591.014 | 99.15 |
| ^3B2g | 3 | 0.5957253 | 16.21051 | 130746.591 | 80.75 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1944837 | 5.29217 | 42684.228 | 94.52 |
| ^1B3g | 2 | 0.3515129 | 9.56515 | 77148.167 | 96.15 |
| ^1B3g | 3 | 0.5787722 | 15.74919 | 127025.816 | 50.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1466986 | 3.99187 | 32196.617 | 98.93 |
| ^3B3g | 2 | 0.2988547 | 8.13225 | 65591.014 | 99.15 |
| ^3B3g | 3 | 0.5957253 | 16.21051 | 130746.591 | 80.75 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1798172 | 4.89307 | 39465.303 | 97.08 |
| ^1Au | 2 | 0.2027509 | 5.51713 | 44498.674 | 95.47 |
| ^1Au | 3 | 0.9003704 | 24.50033 | 197608.468 | 0.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1142016 | 3.10758 | 25064.353 | 99.42 |
| ^3Au | 2 | 0.1548078 | 4.21253 | 33976.388 | 99.01 |
| ^3Au | 3 | 0.7168456 | 19.50636 | 157329.421 | 1.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7784009452
2 ^1Ag -108.7099619207
3 ^1Ag -108.6370031064
1 ^3Ag -108.7791665434
2 ^3Ag -108.5912953008
3 ^3Ag -108.5826221540
1 ^1B3u -108.6757366323
2 ^1B3u -108.6253956766
3 ^1B3u -108.5763900574
1 ^3B3u -108.7104171663
2 ^3B3u -108.6646930934
3 ^3B3u -108.6476168474
1 ^1B2u -108.6757365724
2 ^1B2u -108.6253957384
3 ^1B2u -108.5763900766
1 ^3B2u -108.7104171634
2 ^3B2u -108.6646933611
3 ^3B2u -108.6153687203
1 ^1B1g -108.7099617551
2 ^1B1g -108.6370013670
3 ^1B1g -108.6338364449
1 ^3B1g -108.7791665267
2 ^3B1g -108.7183158450
3 ^3B1g -108.6129641190
1 ^1B1u -108.8158918927
2 ^1B1u -108.7179123490
3 ^1B1u -108.3979327327
1 ^3B1u -108.9912008860
2 ^3B1u -108.9044404467
3 ^3B1u -108.7284865422
1 ^1B2g -108.8241590251
2 ^1B2g -108.6671297665
3 ^1B2g -108.4398704735
1 ^3B2g -108.8719440962
2 ^3B2g -108.7197880303
3 ^3B2g -108.4229173753
1 ^1B3g -108.8241590251
2 ^1B3g -108.6671297665
3 ^1B3g -108.4398704735
1 ^3B3g -108.8719440962
2 ^3B3g -108.7197880303
3 ^3B3g -108.4229173753
1 ^1Au -108.8388255295
2 ^1Au -108.8158918025
3 ^1Au -108.1182722420
1 ^3Au -108.9044410857
2 ^3Au -108.8638348647
3 ^3Au -108.3017970888
Total SCF energy: -108.5658815021
Total RSTAR energy: -109.0186426809
Total CC3 energy: -109.0648737510
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1955609 | 5.32148 | 42920.667 | 0.42 |
| ^1Ag | 2 | 0.2724649 | 7.41415 | 59799.133 | 0.00 |
| ^1Ag | 3 | 0.3272572 | 8.90512 | 71824.660 | 0.56 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1983008 | 5.39604 | 43522.005 | 0.09 |
| ^3Ag | 2 | 0.3677380 | 10.00666 | 80709.151 | 1.01 |
| ^3Ag | 3 | 0.3687256 | 10.03353 | 80925.905 | 8.03 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2804627 | 7.63178 | 61554.447 | 8.32 |
| ^1B3u | 2 | 0.3335186 | 9.07550 | 73198.869 | 0.01 |
| ^1B3u | 3 | 0.3786914 | 10.30472 | 83113.155 | 1.18 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2426320 | 6.60235 | 53251.573 | 1.31 |
| ^3B3u | 2 | 0.2900892 | 7.89373 | 63667.225 | 19.93 |
| ^3B3u | 3 | 0.3116165 | 8.47952 | 68391.922 | 0.09 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2804627 | 7.63178 | 61554.447 | 8.32 |
| ^1B2u | 2 | 0.3335186 | 9.07550 | 73198.869 | 0.01 |
| ^1B2u | 3 | 0.3786914 | 10.30472 | 83113.155 | 1.18 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2426320 | 6.60235 | 53251.573 | 1.31 |
| ^3B2u | 2 | 0.2900885 | 7.89371 | 63667.070 | 19.93 |
| ^3B2u | 3 | 0.3116210 | 8.47964 | 68392.893 | 0.09 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2724635 | 7.41411 | 59798.824 | 0.00 |
| ^1B1g | 2 | 0.3272586 | 8.90516 | 71824.954 | 0.29 |
| ^1B1g | 3 | 0.3390319 | 9.22553 | 74408.900 | 0.50 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1983000 | 5.39602 | 43521.823 | 0.09 |
| ^3B1g | 2 | 0.2499501 | 6.80149 | 54857.705 | 0.24 |
| ^3B1g | 3 | 0.3564207 | 9.69870 | 78225.304 | 1.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1647564 | 4.48325 | 36159.844 | 96.52 |
| ^1B1u | 2 | 0.2124139 | 5.78008 | 46619.469 | 96.76 |
| ^1B1u | 3 | 0.4657716 | 12.67429 | 102225.057 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0365878 | 0.99561 | 8030.102 | 99.49 |
| ^3B1u | 2 | 0.1007010 | 2.74021 | 22101.316 | 99.49 |
| ^3B1u | 3 | 0.2792536 | 7.59888 | 61289.075 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1756022 | 4.77838 | 38540.219 | 95.00 |
| ^1B2g | 2 | 0.3224751 | 8.77499 | 70775.094 | 96.29 |
| ^1B2g | 3 | 0.5152363 | 14.02029 | 113081.290 | 35.34 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1340593 | 3.64794 | 29422.616 | 98.98 |
| ^3B2g | 2 | 0.2794812 | 7.60507 | 61339.029 | 99.16 |
| ^3B2g | 3 | 0.5210218 | 14.17772 | 114351.060 | 17.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1756022 | 4.77838 | 38540.219 | 95.00 |
| ^1B3g | 2 | 0.3224751 | 8.77499 | 70775.094 | 96.29 |
| ^1B3g | 3 | 0.5152363 | 14.02029 | 113081.290 | 35.34 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1340593 | 3.64794 | 29422.616 | 98.98 |
| ^3B3g | 2 | 0.2794812 | 7.60507 | 61339.029 | 99.16 |
| ^3B3g | 3 | 0.5210218 | 14.17772 | 114351.060 | 17.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1448151 | 3.94062 | 31783.242 | 98.04 |
| ^1Au | 2 | 0.1647530 | 4.48316 | 36159.111 | 96.52 |
| ^1Au | 3 | 0.7508675 | 20.43215 | 164796.375 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1006981 | 2.74014 | 22100.682 | 99.49 |
| ^3Au | 2 | 0.1318023 | 3.58652 | 28927.271 | 99.04 |
| ^3Au | 3 | 0.6189696 | 16.84302 | 135848.131 | 1.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8693128021
2 ^1Ag -108.7924088501
3 ^1Ag -108.7376165161
1 ^3Ag -108.8665729054
2 ^3Ag -108.6971357973
3 ^3Ag -108.6961481927
1 ^1B3u -108.7844110502
2 ^1B3u -108.7313551617
3 ^1B3u -108.6861823513
1 ^3B3u -108.8222417303
2 ^3B3u -108.7747845286
3 ^3B3u -108.7532572242
1 ^1B2u -108.7844110502
2 ^1B2u -108.7313551617
3 ^1B2u -108.6861823513
1 ^3B2u -108.8222417277
2 ^3B2u -108.7747852329
3 ^3B2u -108.7532528005
1 ^1B1g -108.7924102576
2 ^1B1g -108.7376151799
3 ^1B1g -108.7258418553
1 ^3B1g -108.8665737345
2 ^3B1g -108.8149236554
3 ^3B1g -108.7084530385
1 ^1B1u -108.9001173773
2 ^1B1u -108.8524598196
3 ^1B1u -108.5991021137
1 ^3B1u -109.0282859122
2 ^3B1u -108.9641727462
3 ^3B1u -108.7856201769
1 ^1B2g -108.8892715908
2 ^1B2g -108.7423986934
3 ^1B2g -108.5496374784
1 ^3B2g -108.9308144487
2 ^3B2g -108.7853925702
3 ^3B2g -108.5438519807
1 ^1B3g -108.8892715908
2 ^1B3g -108.7423986934
3 ^1B3g -108.5496374784
1 ^3B3g -108.9308144487
2 ^3B3g -108.7853925702
3 ^3B3g -108.5438519807
1 ^1Au -108.9200586425
2 ^1Au -108.9001207174
3 ^1Au -108.3140062132
1 ^3Au -108.9641756356
2 ^3Au -108.9330714067
3 ^3Au -108.4459041167
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1606.023 333.978
Date and time (Linux) : Wed Oct 9 09:20:03 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 minutes 46 seconds
Total wall time used in DALTON: 5 minutes 34 seconds
Date and time (Linux) : Wed Oct 9 09:20:03 2019
Host name : nazare090.cluster
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